null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:06:05 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.ins Phases from ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.phi Native data from ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.hkl Listing output to ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.lst Phases output to ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 2 1 Allowed origin shift code: 10 29617 Reflections read from file ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.phi 29617 Reflections read from file ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.hkl 29617 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000760h^2 +0.000760k^2 -0.000371l^2 +0.000000kl +0.000000hl +0.000760hk 282 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 29 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.695 = 0.300, Contrast = 0.477, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.578, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.738, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.794, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.826, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.845, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.856, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.863, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.866, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.868, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1688 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 343 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 31.862 2.060 0.955 0.449 0.970 0.606 CB 1.497 B: 24 47.843 2.175 1.143 0.934 1.000 0.478 CA 1.493 C: 31 37.309 2.207 1.053 0.616 0.933 0.733 CB 1.443 D: 22 48.788 2.305 0.996 0.914 1.000 0.762 CA 1.637 E: 57 44.495 2.175 0.865 0.559 0.946 0.714 CB 1.463 31 residues pruned to eliminate duplicates F: 24 29.585 2.124 1.015 0.441 0.957 0.522 CA 1.601 G: 42 43.509 2.164 0.975 0.618 0.951 0.585 CB 1.494 30 residues pruned to eliminate duplicates H: 22 44.623 2.283 1.072 0.921 0.952 0.429 CB 1.521 22 residues pruned to eliminate duplicates I: 21 49.170 2.357 1.062 0.931 1.000 0.900 CA 1.582 21 residues pruned to eliminate duplicates J: 22 56.041 2.306 1.378 0.920 0.952 0.333 CA 1.649 23 residues pruned to eliminate duplicates K: 21 39.232 2.332 0.742 0.912 1.000 0.900 CA 1.530 21 residues pruned to eliminate duplicates L: 30 41.334 2.229 1.029 0.541 0.931 0.552 CA 1.752 31 residues pruned to eliminate duplicates M: 22 44.413 2.287 1.005 0.911 1.000 0.905 CA 1.498 21 residues pruned to eliminate duplicates N: 17 30.955 2.146 0.877 0.881 1.000 0.625 CA 1.391 17 residues pruned to eliminate duplicates O: 8 20.823 2.154 0.667 0.906 1.000 0.857 CA 1.560 P: 22 45.751 2.278 0.969 0.942 1.000 0.667 CB 1.543 22 residues pruned to eliminate duplicates Q: 13 18.389 1.961 0.757 0.836 0.917 0.667 CB 1.258 13 residues pruned to eliminate duplicates R: 13 21.293 1.960 0.546 0.842 1.000 0.833 CA 1.511 4 residues pruned to eliminate duplicates S: 21 25.444 2.188 0.877 0.417 0.900 0.700 CA 1.678 9 residues pruned to eliminate duplicates T: 24 32.710 2.129 0.713 0.864 1.000 0.826 CA 1.371 24 residues pruned to eliminate duplicates U: 11 19.914 2.085 0.478 0.913 1.000 1.000 CB 1.446 11 residues pruned to eliminate duplicates V: 23 38.258 2.191 0.830 0.913 1.000 0.773 CA 1.440 24 residues pruned to eliminate duplicates W: 78 50.708 2.176 0.937 0.468 0.922 0.610 CB 1.535 73 residues pruned to eliminate duplicates X: 28 35.018 2.128 1.037 0.577 0.889 0.593 CA 1.624 12 residues pruned to eliminate duplicates Y: 49 57.124 2.308 1.022 0.635 0.938 0.521 CB 1.661 40 residues pruned to eliminate duplicates Z: 53 48.195 2.206 0.954 0.613 0.904 0.519 CB 1.541 54 residues pruned to eliminate duplicates Z: 99 76.946 2.255 1.023 0.590 0.959 0.571 CB 1.630 99 residues pruned to eliminate duplicates Z: 22 37.374 2.246 0.791 0.917 1.000 0.714 CA 1.431 22 residues pruned to eliminate duplicates Z: 40 39.519 2.145 0.968 0.499 0.974 0.564 CB 1.540 40 residues pruned to eliminate duplicates Z: 69 53.221 2.211 1.065 0.460 0.882 0.676 CA 1.669 69 residues pruned to eliminate duplicates Z: 21 49.912 2.358 1.037 0.937 1.000 0.900 CA 1.617 21 residues pruned to eliminate duplicates Z: 22 44.091 2.314 1.028 0.883 0.952 0.857 CA 1.556 22 residues pruned to eliminate duplicates Z: 125 77.260 2.240 0.992 0.531 0.935 0.548 CB 1.611 125 residues pruned to eliminate duplicates Z: 13 35.235 2.210 1.260 0.904 0.917 0.417 CB 1.582 13 residues pruned to eliminate duplicates Z: 107 82.889 2.260 1.078 0.616 0.953 0.604 CB 1.613 107 residues pruned to eliminate duplicates Z: 19 32.374 2.218 0.694 0.893 0.944 0.833 CA 1.544 19 residues pruned to eliminate duplicates Z: 42 41.510 2.140 1.143 0.486 0.927 0.683 CB 1.548 41 residues pruned to eliminate duplicates Z: 21 46.077 2.305 0.943 0.941 1.000 0.450 CA 1.596 21 residues pruned to eliminate duplicates Z: 15 23.887 2.179 0.779 0.494 1.000 0.714 CA 1.656 15 residues pruned to eliminate duplicates Z: 13 31.501 2.130 1.468 0.922 0.917 0.417 CB 1.328 13 residues pruned to eliminate duplicates Z: 14 36.357 2.327 0.996 0.921 0.923 0.538 CA 1.655 14 residues pruned to eliminate duplicates Z: 55 50.885 2.215 0.927 0.607 0.963 0.704 CB 1.521 57 residues pruned to eliminate duplicates Z: 83 63.705 2.228 0.989 0.570 0.927 0.561 CB 1.600 83 residues pruned to eliminate duplicates Z: 33 36.252 2.129 1.030 0.564 0.938 0.594 CB 1.487 33 residues pruned to eliminate duplicates Z: 9 19.443 2.077 0.371 0.885 1.000 1.000 CB 1.744 9 residues pruned to eliminate duplicates Z: 21 35.634 2.331 0.666 0.915 0.950 0.750 CA 1.527 21 residues pruned to eliminate duplicates Z: 47 46.249 2.230 1.011 0.502 0.957 0.674 CB 1.587 47 residues pruned to eliminate duplicates Z: 23 55.153 2.249 1.283 0.917 1.000 0.455 CB 1.616 23 residues pruned to eliminate duplicates Z: 21 50.198 2.316 1.141 0.929 0.950 0.300 CA 1.668 21 residues pruned to eliminate duplicates Z: 53 51.185 2.225 1.001 0.600 0.942 0.481 CB 1.538 53 residues pruned to eliminate duplicates Z: 64 52.214 2.139 0.971 0.559 0.952 0.698 CB 1.546 55 residues pruned to eliminate duplicates Z: 21 47.760 2.351 1.136 0.916 0.950 0.550 CB 1.581 21 residues pruned to eliminate duplicates Z: 9 19.031 2.051 0.709 0.888 1.000 0.875 CA 1.382 9 residues pruned to eliminate duplicates Z: 23 38.839 2.140 0.834 0.917 1.000 0.636 CA 1.488 23 residues pruned to eliminate duplicates Z: 22 39.724 2.284 0.703 0.925 1.000 0.857 CA 1.563 22 residues pruned to eliminate duplicates Z: 37 38.261 2.115 1.220 0.513 0.833 0.611 CA 1.608 37 residues pruned to eliminate duplicates Z: 22 43.166 2.266 0.986 0.920 0.952 0.524 CA 1.547 22 residues pruned to eliminate duplicates Z: 24 22.639 2.023 1.399 0.403 0.739 0.609 CB 1.457 24 residues pruned to eliminate duplicates Z: 10 17.058 2.074 0.440 0.852 1.000 0.778 CA 1.409 10 residues pruned to eliminate duplicates Z: 24 30.196 2.070 0.610 0.919 0.957 0.652 CA 1.392 24 residues pruned to eliminate duplicates Z: 66 53.887 2.220 1.008 0.496 0.908 0.615 CB 1.657 68 residues pruned to eliminate duplicates Z: 42 43.341 2.112 1.049 0.591 0.951 0.683 CB 1.508 42 residues pruned to eliminate duplicates Z: 81 63.677 2.229 1.038 0.615 0.875 0.562 CB 1.606 81 residues pruned to eliminate duplicates Z: 57 50.038 2.227 0.880 0.519 0.982 0.679 CB 1.596 57 residues pruned to eliminate duplicates Z: 23 49.628 2.236 1.044 0.945 1.000 0.682 CA 1.602 23 residues pruned to eliminate duplicates Z: 19 26.175 2.236 0.792 0.423 1.000 0.500 CB 1.668 19 residues pruned to eliminate duplicates Z: 15 37.515 2.396 0.823 0.944 1.000 0.714 CA 1.590 15 residues pruned to eliminate duplicates Z: 16 25.968 2.159 0.531 0.906 1.000 0.867 CA 1.443 16 residues pruned to eliminate duplicates Z: 23 43.058 2.184 0.964 0.906 1.000 0.818 CA 1.522 23 residues pruned to eliminate duplicates Z: 24 38.949 2.127 0.917 0.909 1.000 0.870 CA 1.413 24 residues pruned to eliminate duplicates Z: 33 41.689 2.170 1.163 0.593 0.938 0.688 CB 1.533 33 residues pruned to eliminate duplicates Z: 22 53.502 2.334 1.114 0.924 1.000 0.524 CB 1.662 22 residues pruned to eliminate duplicates Z: 36 28.259 2.026 0.820 0.440 0.943 0.543 CA 1.461 36 residues pruned to eliminate duplicates Z: 17 25.226 2.184 0.569 0.880 0.938 0.812 CA 1.422 17 residues pruned to eliminate duplicates Z: 20 22.211 2.099 0.544 0.521 0.947 0.684 CB 1.625 20 residues pruned to eliminate duplicates Z: 24 41.755 2.162 0.989 0.913 1.000 0.609 CA 1.433 24 residues pruned to eliminate duplicates Z: 21 34.099 2.322 0.519 0.937 1.000 0.900 CA 1.504 21 residues pruned to eliminate duplicates Z: 68 54.182 2.186 1.000 0.500 0.955 0.657 CB 1.586 55 residues pruned to eliminate duplicates Z: 11 13.657 1.890 0.344 0.708 0.900 0.800 CB 1.564 11 residues pruned to eliminate duplicates Z: 13 16.512 1.884 0.577 0.880 1.000 0.833 CB 1.162 13 residues pruned to eliminate duplicates Z: 21 48.939 2.377 1.025 0.947 0.950 0.700 CB 1.654 21 residues pruned to eliminate duplicates Z: 84 53.304 2.171 0.873 0.517 0.952 0.627 CB 1.487 84 residues pruned to eliminate duplicates Z: 92 69.377 2.210 1.009 0.605 0.967 0.538 CB 1.532 92 residues pruned to eliminate duplicates Z: 22 39.090 2.224 1.166 0.891 0.857 0.333 CB 1.485 22 residues pruned to eliminate duplicates Z: 15 21.920 1.796 0.867 0.800 1.000 0.643 CA 1.344 15 residues pruned to eliminate duplicates Z: 13 18.844 1.882 0.535 0.836 1.000 0.667 CB 1.409 13 residues pruned to eliminate duplicates Z: 68 58.689 2.237 1.095 0.500 0.925 0.701 CB 1.653 67 residues pruned to eliminate duplicates Z: 10 19.341 2.057 0.670 0.882 1.000 0.889 CA 1.358 10 residues pruned to eliminate duplicates Z: 104 64.094 2.179 0.914 0.540 0.961 0.583 CB 1.516 104 residues pruned to eliminate duplicates Z: 34 38.262 2.126 1.093 0.585 0.939 0.636 CB 1.469 34 residues pruned to eliminate duplicates Z: 69 37.058 2.056 0.827 0.517 0.868 0.544 CB 1.356 69 residues pruned to eliminate duplicates Z: 62 45.128 2.179 0.788 0.549 0.934 0.557 CB 1.512 62 residues pruned to eliminate duplicates Z: 10 15.686 1.777 0.646 0.834 1.000 1.000 CB 1.339 10 residues pruned to eliminate duplicates Z: 9 13.059 1.830 0.728 0.883 0.875 0.625 CB 1.206 9 residues pruned to eliminate duplicates Z: 8 16.208 2.143 0.521 0.834 1.000 0.714 CB 1.409 8 residues pruned to eliminate duplicates Z: 31 32.501 2.136 1.027 0.465 0.933 0.667 CB 1.521 31 residues pruned to eliminate duplicates Z: 22 63.601 2.320 1.459 0.933 1.000 0.333 CB 1.698 22 residues pruned to eliminate duplicates Z: 9 24.093 2.116 0.751 0.879 1.000 0.875 CA 1.667 9 residues pruned to eliminate duplicates Z: 9 22.002 2.171 0.579 0.904 1.000 0.875 CB 1.616 9 residues pruned to eliminate duplicates Z: 33 39.935 2.107 1.183 0.520 0.938 0.719 CB 1.605 33 residues pruned to eliminate duplicates Z: 48 42.961 2.126 0.994 0.500 0.936 0.596 CB 1.580 48 residues pruned to eliminate duplicates Z: 85 54.835 2.151 0.907 0.574 0.940 0.536 CB 1.444 85 residues pruned to eliminate duplicates Z: 25 27.057 2.091 0.981 0.472 0.833 0.417 CA 1.645 25 residues pruned to eliminate duplicates Z: 14 19.209 1.885 0.617 0.814 1.000 0.769 CA 1.330 14 residues pruned to eliminate duplicates Z: 48 44.519 2.140 1.030 0.630 0.894 0.532 CB 1.480 48 residues pruned to eliminate duplicates Z: 22 44.169 2.251 0.905 0.916 1.000 0.762 CA 1.587 22 residues pruned to eliminate duplicates Z: 77 57.436 2.167 0.991 0.546 0.947 0.671 CB 1.541 77 residues pruned to eliminate duplicates Z: 26 39.557 2.167 1.029 0.605 1.000 0.720 CB 1.629 26 residues pruned to eliminate duplicates Z: 13 24.766 2.018 0.902 0.804 0.917 0.667 CB 1.558 13 residues pruned to eliminate duplicates Z: 21 23.543 2.013 0.826 0.487 0.950 0.650 CB 1.528 21 residues pruned to eliminate duplicates Z: 51 34.619 2.159 0.614 0.551 0.900 0.620 CA 1.485 51 residues pruned to eliminate duplicates Z: 23 45.911 2.234 1.133 0.906 0.955 0.773 CA 1.532 23 residues pruned to eliminate duplicates Z: 12 13.119 1.894 0.217 0.915 1.000 0.909 CA 1.212 12 residues pruned to eliminate duplicates Z: 9 18.624 2.145 0.711 0.840 0.875 0.875 CA 1.530 9 residues pruned to eliminate duplicates Z: 12 22.529 2.080 0.846 0.855 1.000 0.455 CB 1.305 12 residues pruned to eliminate duplicates Z: 21 29.414 2.229 0.965 0.495 0.900 0.550 CA 1.677 21 residues pruned to eliminate duplicates Z: 53 54.738 2.204 1.109 0.518 0.981 0.596 CB 1.635 53 residues pruned to eliminate duplicates Z: 14 21.166 1.898 1.227 0.775 0.923 0.538 CB 1.180 14 residues pruned to eliminate duplicates Z: 48 34.821 2.069 1.004 0.427 0.915 0.532 CB 1.445 48 residues pruned to eliminate duplicates Z: 32 44.627 2.190 1.159 0.632 0.903 0.516 CB 1.658 32 residues pruned to eliminate duplicates Z: 22 28.501 2.226 0.469 0.880 0.952 0.952 CA 1.447 22 residues pruned to eliminate duplicates Z: 23 41.583 2.145 0.991 0.911 0.955 0.455 CA 1.541 23 residues pruned to eliminate duplicates Z: 93 67.793 2.207 1.026 0.522 0.946 0.630 CB 1.636 93 residues pruned to eliminate duplicates Z: 12 17.526 2.088 0.632 0.843 0.909 0.818 CB 1.270 12 residues pruned to eliminate duplicates Z: 33 35.584 2.195 0.977 0.558 0.906 0.562 CB 1.512 33 residues pruned to eliminate duplicates Z: 11 16.464 2.099 0.098 0.885 1.000 0.900 CB 1.631 11 residues pruned to eliminate duplicates Z: 42 35.215 2.124 0.799 0.505 0.927 0.610 CB 1.545 42 residues pruned to eliminate duplicates Z: 6 7.652 1.928 -0.068 0.694 1.000 1.000 CB 1.595 Z: 22 43.796 2.301 1.113 0.889 0.905 0.524 CB 1.564 22 residues pruned to eliminate duplicates Z: 9 14.847 2.195 0.356 0.771 0.875 0.750 CB 1.585 9 residues pruned to eliminate duplicates Z: 32 32.600 2.150 0.853 0.501 0.903 0.677 CB 1.626 32 residues pruned to eliminate duplicates Z: 82 59.587 2.223 0.880 0.573 0.951 0.593 CB 1.553 82 residues pruned to eliminate duplicates Z: 81 57.042 2.191 0.929 0.577 0.950 0.475 CB 1.475 81 residues pruned to eliminate duplicates Z: 21 27.882 2.161 0.869 0.471 0.950 0.650 CA 1.674 21 residues pruned to eliminate duplicates Z: 77 58.826 2.185 1.126 0.527 0.895 0.526 CB 1.580 75 residues pruned to eliminate duplicates Z: 8 6.915 1.862 0.017 0.624 1.000 1.000 CB 1.229 Z: 21 11.047 1.866 0.647 0.445 0.800 0.400 CB 1.063 21 residues pruned to eliminate duplicates Z: 46 32.517 2.127 0.756 0.413 0.933 0.600 CB 1.524 46 residues pruned to eliminate duplicates Z: 8 8.972 1.971 0.150 0.721 0.857 0.571 CB 1.429 8 residues pruned to eliminate duplicates Z: 27 24.373 2.145 0.599 0.422 0.923 0.692 CB 1.638 27 residues pruned to eliminate duplicates Z: 12 14.525 2.017 0.246 0.850 1.000 0.818 CB 1.291 12 residues pruned to eliminate duplicates Z: 18 20.996 2.143 0.361 0.882 1.000 0.941 CA 1.263 18 residues pruned to eliminate duplicates Z: 18 20.825 2.236 0.451 0.706 0.882 0.824 CA 1.463 18 residues pruned to eliminate duplicates Z: 6 8.385 1.735 0.227 0.837 1.000 0.800 CA 1.317 6 residues pruned to eliminate duplicates Z: 16 20.540 2.083 1.077 0.456 0.800 0.667 CB 1.602 16 residues pruned to eliminate duplicates Z: 8 8.487 1.951 0.426 0.566 0.857 0.714 CA 1.261 8 residues pruned to eliminate duplicates Z: 20 29.575 2.194 0.564 0.898 1.000 0.842 CA 1.415 20 residues pruned to eliminate duplicates Z: 70 48.387 2.117 0.846 0.620 0.928 0.507 CB 1.435 70 residues pruned to eliminate duplicates Z: 83 59.193 2.221 0.810 0.601 0.951 0.671 CB 1.554 83 residues pruned to eliminate duplicates Z: 6 7.250 1.912 0.671 0.350 0.800 0.600 CA 1.492 Z: 52 51.850 2.216 1.012 0.617 0.941 0.392 CB 1.549 52 residues pruned to eliminate duplicates Z: 6 4.422 1.466 0.135 0.745 1.000 0.600 CA 0.954 Z: 23 11.215 1.838 0.691 0.333 0.864 0.545 CB 1.069 23 residues pruned to eliminate duplicates Z: 10 10.379 1.944 0.510 0.556 0.778 0.667 CB 1.434 10 residues pruned to eliminate duplicates Z: 109 74.837 2.229 1.008 0.577 0.954 0.648 CB 1.567 109 residues pruned to eliminate duplicates Z: 9 2.063 1.414 0.445 0.287 0.625 0.375 CB 0.726 9 residues pruned to eliminate duplicates Z: 22 59.138 2.291 1.425 0.934 0.952 0.429 CB 1.701 22 residues pruned to eliminate duplicates Z: 8 6.405 1.859 0.041 0.635 0.714 0.571 C 1.543 Z: 85 59.977 2.202 0.935 0.541 0.929 0.631 CB 1.589 85 residues pruned to eliminate duplicates Z: 35 30.106 1.982 1.084 0.487 0.912 0.588 CB 1.388 47 residues pruned to eliminate duplicates Z: 12 19.905 2.066 0.782 0.850 0.818 0.455 CB 1.476 12 residues pruned to eliminate duplicates Z: 49 37.591 2.105 0.764 0.537 0.979 0.688 CB 1.439 49 residues pruned to eliminate duplicates Z: 6 7.221 1.433 0.602 0.817 1.000 0.400 N 1.068 Z: 21 29.375 2.199 1.001 0.439 0.950 0.650 CB 1.673 21 residues pruned to eliminate duplicates Z: 14 24.156 1.923 0.841 0.873 1.000 0.846 CA 1.378 14 residues pruned to eliminate duplicates Z: 74 53.860 2.192 0.965 0.514 0.918 0.658 CB 1.572 74 residues pruned to eliminate duplicates Z: 11 6.147 1.900 0.075 0.403 0.700 0.400 N 1.504 Z: 14 17.342 2.153 0.576 0.532 0.923 0.538 CA 1.488 14 residues pruned to eliminate duplicates Z: 37 56.545 2.281 1.141 0.740 0.944 0.611 CB 1.647 37 residues pruned to eliminate duplicates Z: 38 35.163 2.158 0.830 0.607 0.838 0.541 CB 1.579 38 residues pruned to eliminate duplicates Z: 82 62.648 2.222 0.967 0.592 0.938 0.617 CB 1.554 82 residues pruned to eliminate duplicates Z: 38 30.745 2.157 0.808 0.507 0.946 0.541 CB 1.361 38 residues pruned to eliminate duplicates Z: 32 40.496 2.176 0.897 0.584 0.968 0.581 CB 1.679 32 residues pruned to eliminate duplicates Z: 9 4.456 1.817 -0.156 0.416 1.000 0.750 CB 1.122 8 residues pruned to eliminate duplicates Z: 22 36.776 2.241 0.653 0.938 0.952 0.762 CA 1.582 22 residues pruned to eliminate duplicates Z: 24 26.960 2.030 0.635 0.888 1.000 0.826 CA 1.220 24 residues pruned to eliminate duplicates Z: 119 81.881 2.262 0.985 0.591 0.949 0.653 CB 1.621 119 residues pruned to eliminate duplicates Z: 54 32.896 2.107 0.705 0.474 0.887 0.566 CB 1.457 54 residues pruned to eliminate duplicates Z: 13 15.332 1.915 0.958 0.728 0.833 0.417 CB 1.154 13 residues pruned to eliminate duplicates Z: 22 34.930 2.223 0.721 0.872 0.952 0.762 CB 1.524 22 residues pruned to eliminate duplicates Z: 7 5.847 1.804 -0.174 0.611 1.000 0.500 C 1.443 8 residues pruned to eliminate duplicates Z: 8 5.492 1.829 0.696 0.292 0.714 0.286 CB 1.183 Z: 13 21.978 1.898 0.848 0.854 1.000 0.833 CB 1.336 13 residues pruned to eliminate duplicates Z: 51 50.391 2.237 0.904 0.595 0.960 0.500 CB 1.591 51 residues pruned to eliminate duplicates Z: 104 66.275 2.167 0.923 0.575 0.942 0.534 CB 1.548 104 residues pruned to eliminate duplicates Z: 22 27.197 2.198 1.128 0.437 0.857 0.667 CB 1.580 22 residues pruned to eliminate duplicates Z: 10 16.529 1.890 0.584 0.844 1.000 0.667 CA 1.369 10 residues pruned to eliminate duplicates Z: 64 55.010 2.128 1.123 0.538 0.921 0.571 CB 1.605 64 residues pruned to eliminate duplicates Z: 115 66.074 2.153 1.007 0.541 0.921 0.544 CB 1.494 115 residues pruned to eliminate duplicates Z: 46 46.327 2.202 0.971 0.632 0.911 0.467 CB 1.543 46 residues pruned to eliminate duplicates Z: 7 4.702 1.731 0.677 0.363 0.667 0.500 CA 1.150 7 residues pruned to eliminate duplicates Z: 41 32.400 2.078 1.002 0.400 0.875 0.500 CB 1.565 41 residues pruned to eliminate duplicates Z: 16 17.385 2.036 0.460 0.849 1.000 0.600 CB 1.119 16 residues pruned to eliminate duplicates Z: 10 8.485 1.862 -0.226 0.814 1.000 0.889 CB 1.493 Z: 9 17.498 2.102 0.486 0.848 1.000 0.750 CA 1.469 9 residues pruned to eliminate duplicates Z: 26 23.536 2.019 0.640 0.643 1.000 0.600 CB 1.243 26 residues pruned to eliminate duplicates Z: 71 36.687 2.071 0.910 0.436 0.843 0.629 CB 1.405 71 residues pruned to eliminate duplicates Z: 26 29.045 2.087 1.004 0.507 0.920 0.600 CA 1.500 26 residues pruned to eliminate duplicates Z: 9 4.235 1.327 0.411 0.585 0.875 0.500 C 0.843 9 residues pruned to eliminate duplicates Z: 14 17.705 1.776 0.745 0.782 0.923 0.615 CB 1.339 14 residues pruned to eliminate duplicates Z: 21 18.126 1.994 0.606 0.449 0.900 0.700 CA 1.482 21 residues pruned to eliminate duplicates Z: 7 12.360 1.793 1.111 0.600 0.833 0.667 CB 1.454 Z: 13 19.697 1.939 0.742 0.804 1.000 0.500 CB 1.291 13 residues pruned to eliminate duplicates Z: 13 15.695 1.964 0.482 0.841 0.917 0.750 CB 1.266 13 residues pruned to eliminate duplicates Z: 9 2.500 1.540 0.022 0.354 0.875 0.625 CB 0.751 Z: 6 3.393 1.687 0.059 0.295 0.800 0.400 C 1.336 Z: 6 2.145 1.499 0.189 0.299 0.600 0.600 O 1.124 Z: 10 22.318 2.090 0.709 0.908 1.000 0.889 CA 1.479 10 residues pruned to eliminate duplicates Z: 10 21.835 2.038 0.749 0.865 1.000 0.889 CA 1.496 10 residues pruned to eliminate duplicates Z: 9 11.756 1.894 0.495 0.755 1.000 0.750 CB 1.169 9 residues pruned to eliminate duplicates Z: 6 4.756 1.387 0.188 0.860 1.000 0.600 CA 0.949 6 residues pruned to eliminate duplicates Z: 8 2.946 1.747 -0.063 0.570 0.857 0.571 CB 0.742 Z: 32 44.462 2.210 1.181 0.630 0.903 0.677 CA 1.623 32 residues pruned to eliminate duplicates Z: 11 19.988 2.079 1.247 0.405 0.900 0.700 CB 1.660 11 residues pruned to eliminate duplicates Z: 42 28.335 2.064 0.816 0.558 0.878 0.634 CB 1.271 42 residues pruned to eliminate duplicates Z: 6 4.300 1.949 -0.124 0.610 0.800 0.400 CB 1.267 8 residues pruned to eliminate duplicates Z: 6 7.752 1.921 -0.132 0.851 1.000 1.000 CB 1.540 5 residues pruned to eliminate duplicates Z: 7 3.450 1.541 0.117 0.570 0.833 0.667 C 0.918 Z: 13 14.106 1.895 0.777 0.862 0.833 0.750 CB 1.065 13 residues pruned to eliminate duplicates Z: 13 14.990 1.871 0.738 0.815 1.000 0.750 CB 1.012 13 residues pruned to eliminate duplicates Z: 13 14.146 1.922 0.985 0.508 0.833 0.500 CA 1.274 13 residues pruned to eliminate duplicates Z: 13 14.233 1.963 0.285 0.867 1.000 0.917 CA 1.192 13 residues pruned to eliminate duplicates Z: 26 31.271 2.151 0.872 0.510 1.000 0.680 CA 1.538 26 residues pruned to eliminate duplicates Z: 14 12.874 1.927 1.044 0.376 0.692 0.615 CB 1.494 Z: 33 24.981 2.128 0.679 0.513 0.812 0.625 CB 1.502 33 residues pruned to eliminate duplicates Z: 13 26.342 1.956 1.034 0.859 1.000 0.500 CB 1.407 13 residues pruned to eliminate duplicates Z: 11 10.017 1.919 1.034 0.301 0.800 0.400 CA 1.266 11 residues pruned to eliminate duplicates Z: 16 6.209 1.719 0.461 0.372 0.667 0.467 CB 1.098 16 residues pruned to eliminate duplicates Z: 6 5.611 1.862 -0.227 0.779 1.000 0.800 CB 1.362 6 residues pruned to eliminate duplicates Z: 12 6.546 1.843 -0.151 0.641 1.000 0.727 CB 1.106 7 residues pruned to eliminate duplicates Z: 8 9.104 1.565 0.893 0.421 1.000 0.429 CA 1.262 8 residues pruned to eliminate duplicates Z: 11 9.696 1.681 1.223 0.712 0.900 0.900 CB 0.752 Z: 6 3.952 1.558 0.552 0.298 0.800 0.600 N 1.145 6 residues pruned to eliminate duplicates Z: 16 19.809 2.025 0.746 0.549 1.000 0.667 CA 1.380 16 residues pruned to eliminate duplicates Z: 16 9.029 1.669 0.844 0.302 0.733 0.533 CB 1.288 Z: 7 2.664 1.525 0.439 0.239 0.667 0.333 CB 1.006 Z: 14 11.249 1.831 0.835 0.415 0.769 0.462 CB 1.319 13 residues pruned to eliminate duplicates Z: 13 16.904 1.801 0.928 0.895 1.000 0.333 CB 1.007 13 residues pruned to eliminate duplicates Z: 26 26.413 2.131 0.720 0.412 1.000 0.600 CA 1.580 26 residues pruned to eliminate duplicates Z: 33 34.319 2.121 0.886 0.545 0.969 0.594 CB 1.498 33 residues pruned to eliminate duplicates Z: 20 17.748 2.119 0.705 0.392 0.842 0.474 CB 1.500 20 residues pruned to eliminate duplicates Z: 13 20.364 1.895 1.115 0.928 0.917 0.417 CB 1.120 13 residues pruned to eliminate duplicates Z: 10 11.758 1.932 0.103 0.633 1.000 0.667 N 1.622 10 residues pruned to eliminate duplicates Z: 15 18.771 1.728 0.829 0.837 0.929 0.571 CB 1.278 15 residues pruned to eliminate duplicates Z: 12 15.103 1.945 0.414 0.828 1.000 0.636 CB 1.247 12 residues pruned to eliminate duplicates Z: 6 3.058 1.335 0.244 0.471 1.000 0.400 CB 0.848 Z: 6 11.968 1.734 1.070 0.708 1.000 0.800 CB 1.235 Z: 29 22.054 1.805 0.890 0.556 0.893 0.571 CB 1.296 29 residues pruned to eliminate duplicates Z: 8 7.935 2.058 -0.191 0.669 0.857 0.714 O 1.799 8 residues pruned to eliminate duplicates Z: 16 11.811 1.856 0.891 0.384 0.867 0.467 CB 1.134 23 residues pruned to eliminate duplicates Z: 12 16.549 2.024 0.667 0.787 1.000 0.727 CB 1.149 12 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 125 B: 125 CC for partial structure against native data = 41.96 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.833, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.850, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.866, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.871, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.876, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.877, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.878, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.878, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1776 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 358 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 49.955 2.473 0.778 0.937 1.000 0.850 CA 1.769 B: 22 51.846 2.320 1.033 0.929 1.000 0.857 CA 1.679 21 residues pruned to eliminate duplicates C: 24 47.442 2.256 0.978 0.912 1.000 0.435 CA 1.570 D: 22 41.832 2.308 0.723 0.922 0.952 0.762 CA 1.695 22 residues pruned to eliminate duplicates E: 77 60.014 2.276 0.775 0.556 0.961 0.711 CB 1.680 F: 13 25.441 2.032 1.060 0.619 0.917 0.750 CA 1.710 G: 11 13.841 2.173 0.194 0.886 0.900 0.900 CB 1.352 11 residues pruned to eliminate duplicates H: 9 23.619 2.237 0.573 0.876 1.000 0.875 CA 1.724 I: 24 42.917 2.190 0.937 0.879 0.957 0.652 CA 1.599 24 residues pruned to eliminate duplicates J: 22 35.089 2.308 0.575 0.934 1.000 0.952 CA 1.468 22 residues pruned to eliminate duplicates K: 42 41.620 2.288 0.831 0.492 0.902 0.659 CB 1.734 13 residues pruned to eliminate duplicates L: 31 31.637 2.244 0.793 0.637 0.933 0.567 CB 1.353 31 residues pruned to eliminate duplicates M: 81 71.368 2.296 0.983 0.594 0.988 0.538 CB 1.621 35 residues pruned to eliminate duplicates N: 22 48.834 2.401 0.968 0.906 0.952 0.952 CA 1.684 23 residues pruned to eliminate duplicates O: 50 41.472 2.243 0.815 0.479 0.898 0.653 CA 1.656 44 residues pruned to eliminate duplicates P: 22 42.725 2.346 0.809 0.883 0.952 0.571 CB 1.667 22 residues pruned to eliminate duplicates Q: 11 15.334 1.860 0.766 0.821 0.900 0.800 CB 1.242 11 residues pruned to eliminate duplicates R: 9 24.867 2.257 0.624 0.897 1.000 1.000 CA 1.717 9 residues pruned to eliminate duplicates S: 22 35.966 2.359 0.731 0.867 0.905 0.619 CA 1.553 22 residues pruned to eliminate duplicates T: 23 38.988 2.309 0.767 0.924 1.000 0.773 CA 1.431 24 residues pruned to eliminate duplicates U: 22 44.413 2.356 0.716 0.930 1.000 0.905 CA 1.677 21 residues pruned to eliminate duplicates V: 22 52.133 2.371 1.183 0.932 0.952 0.429 CB 1.611 21 residues pruned to eliminate duplicates W: 46 49.814 2.323 0.925 0.496 0.956 0.667 CA 1.745 48 residues pruned to eliminate duplicates X: 23 37.883 2.282 0.785 0.895 0.955 0.409 CA 1.490 23 residues pruned to eliminate duplicates Y: 20 60.450 2.420 1.213 0.944 1.000 0.474 CB 1.794 21 residues pruned to eliminate duplicates Z: 81 56.079 2.224 0.941 0.561 0.875 0.562 CB 1.565 55 residues pruned to eliminate duplicates Z: 127 82.631 2.305 0.858 0.578 0.937 0.635 CB 1.702 127 residues pruned to eliminate duplicates Z: 27 30.612 2.245 0.904 0.439 0.885 0.615 CB 1.691 27 residues pruned to eliminate duplicates Z: 78 56.514 2.272 0.785 0.536 0.935 0.675 CB 1.640 78 residues pruned to eliminate duplicates Z: 11 17.793 2.170 0.511 0.583 0.900 0.700 CB 1.760 11 residues pruned to eliminate duplicates Z: 62 53.711 2.269 0.843 0.556 0.967 0.672 CB 1.610 62 residues pruned to eliminate duplicates Z: 84 58.680 2.262 0.821 0.490 0.976 0.602 CB 1.619 84 residues pruned to eliminate duplicates Z: 21 42.784 2.374 0.649 0.948 1.000 0.900 CA 1.687 21 residues pruned to eliminate duplicates Z: 23 32.495 2.187 0.488 0.900 1.000 0.773 CA 1.521 23 residues pruned to eliminate duplicates Z: 60 51.065 2.208 0.862 0.575 0.932 0.525 CB 1.614 60 residues pruned to eliminate duplicates Z: 22 52.108 2.379 1.107 0.944 0.905 0.714 CA 1.737 22 residues pruned to eliminate duplicates Z: 15 32.744 2.359 0.755 0.876 1.000 0.714 CA 1.536 15 residues pruned to eliminate duplicates Z: 22 55.335 2.407 1.128 0.912 0.952 0.714 CA 1.754 22 residues pruned to eliminate duplicates Z: 12 20.436 1.961 0.642 0.851 1.000 0.818 CB 1.417 12 residues pruned to eliminate duplicates Z: 48 46.275 2.239 0.853 0.521 0.936 0.702 CB 1.702 48 residues pruned to eliminate duplicates Z: 9 21.428 2.243 0.472 0.861 1.000 0.750 CB 1.686 9 residues pruned to eliminate duplicates Z: 16 37.591 2.411 0.884 0.928 0.867 0.467 CA 1.726 16 residues pruned to eliminate duplicates Z: 21 44.229 2.401 0.818 0.923 0.950 0.850 CA 1.676 21 residues pruned to eliminate duplicates Z: 19 48.198 2.320 1.203 0.937 0.944 0.500 CA 1.637 19 residues pruned to eliminate duplicates Z: 12 30.657 2.274 1.024 0.882 0.909 0.818 CA 1.598 12 residues pruned to eliminate duplicates Z: 15 23.115 2.317 0.349 0.935 1.000 0.929 CA 1.377 15 residues pruned to eliminate duplicates Z: 21 34.647 2.348 0.560 0.917 0.950 0.850 CA 1.572 21 residues pruned to eliminate duplicates Z: 127 77.889 2.265 0.867 0.575 0.944 0.540 CB 1.617 127 residues pruned to eliminate duplicates Z: 33 30.231 2.159 0.740 0.573 0.906 0.562 CB 1.463 33 residues pruned to eliminate duplicates Z: 12 12.416 1.942 -0.096 0.889 1.000 0.818 CA 1.536 12 residues pruned to eliminate duplicates Z: 77 55.960 2.266 0.762 0.530 0.961 0.684 CB 1.625 77 residues pruned to eliminate duplicates Z: 24 27.980 2.184 0.898 0.460 0.957 0.609 CB 1.533 24 residues pruned to eliminate duplicates Z: 26 36.693 2.314 0.843 0.517 0.960 0.560 CA 1.763 26 residues pruned to eliminate duplicates Z: 49 48.991 2.258 0.932 0.457 0.958 0.604 CB 1.767 49 residues pruned to eliminate duplicates Z: 12 19.108 2.113 0.985 0.490 0.909 0.455 CA 1.525 10 residues pruned to eliminate duplicates Z: 9 18.710 2.205 0.315 0.905 1.000 0.875 CA 1.624 9 residues pruned to eliminate duplicates Z: 14 44.232 2.545 0.985 0.940 0.923 0.538 CA 1.827 14 residues pruned to eliminate duplicates Z: 16 22.564 2.248 0.716 0.570 0.867 0.667 CA 1.628 16 residues pruned to eliminate duplicates Z: 33 33.938 2.249 0.712 0.472 0.938 0.688 CB 1.711 33 residues pruned to eliminate duplicates Z: 38 46.511 2.332 0.961 0.580 0.919 0.622 CB 1.685 38 residues pruned to eliminate duplicates Z: 127 87.746 2.320 0.956 0.565 0.952 0.627 CB 1.699 129 residues pruned to eliminate duplicates Z: 20 56.142 2.339 1.311 0.926 1.000 0.579 CB 1.671 20 residues pruned to eliminate duplicates Z: 21 48.854 2.441 0.842 0.946 0.950 0.950 CA 1.768 21 residues pruned to eliminate duplicates Z: 13 18.667 1.960 0.729 0.774 0.917 0.583 CB 1.362 13 residues pruned to eliminate duplicates Z: 10 16.133 1.978 0.484 0.818 1.000 0.667 CA 1.390 10 residues pruned to eliminate duplicates Z: 23 56.613 2.273 1.377 0.903 0.955 0.500 CB 1.668 23 residues pruned to eliminate duplicates Z: 23 52.017 2.312 1.095 0.911 0.955 0.409 CA 1.700 23 residues pruned to eliminate duplicates Z: 22 58.450 2.289 1.329 0.954 1.000 0.429 CB 1.645 22 residues pruned to eliminate duplicates Z: 83 64.773 2.299 0.872 0.590 0.939 0.573 CB 1.624 83 residues pruned to eliminate duplicates Z: 72 58.219 2.247 0.993 0.482 0.915 0.620 CB 1.716 72 residues pruned to eliminate duplicates Z: 12 21.046 1.953 0.666 0.835 1.000 0.818 CB 1.461 12 residues pruned to eliminate duplicates Z: 21 50.349 2.408 0.924 0.934 0.950 0.600 CB 1.783 21 residues pruned to eliminate duplicates Z: 31 35.957 2.286 0.804 0.574 0.967 0.567 CB 1.532 31 residues pruned to eliminate duplicates Z: 20 26.637 2.159 0.354 0.917 1.000 0.842 CA 1.475 20 residues pruned to eliminate duplicates Z: 33 31.938 2.155 1.016 0.525 0.844 0.531 CB 1.502 33 residues pruned to eliminate duplicates Z: 67 49.634 2.227 0.852 0.490 0.939 0.606 CB 1.593 67 residues pruned to eliminate duplicates Z: 51 56.838 2.347 0.910 0.625 0.920 0.580 CB 1.733 51 residues pruned to eliminate duplicates Z: 83 63.705 2.272 0.893 0.590 0.939 0.537 CB 1.599 83 residues pruned to eliminate duplicates Z: 10 15.055 1.911 0.488 0.910 1.000 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 31 32.400 2.186 0.822 0.456 0.933 0.667 CB 1.665 31 residues pruned to eliminate duplicates Z: 125 82.426 2.320 0.850 0.575 0.944 0.661 CB 1.700 125 residues pruned to eliminate duplicates Z: 39 45.433 2.308 1.088 0.445 0.921 0.711 CB 1.757 39 residues pruned to eliminate duplicates Z: 23 52.025 2.265 1.218 0.905 0.955 0.364 CA 1.646 23 residues pruned to eliminate duplicates Z: 49 50.928 2.266 0.990 0.488 0.938 0.562 CA 1.759 49 residues pruned to eliminate duplicates Z: 10 14.232 1.936 0.420 0.850 0.889 0.556 CB 1.438 10 residues pruned to eliminate duplicates Z: 30 35.194 2.157 0.980 0.438 0.931 0.621 CB 1.752 30 residues pruned to eliminate duplicates Z: 85 63.825 2.261 0.869 0.560 0.940 0.655 CB 1.654 85 residues pruned to eliminate duplicates Z: 22 43.008 2.336 0.793 0.937 0.905 0.476 CA 1.724 22 residues pruned to eliminate duplicates Z: 16 25.024 2.281 0.467 0.844 0.933 0.733 CA 1.540 16 residues pruned to eliminate duplicates Z: 76 57.019 2.250 0.902 0.493 0.920 0.560 CB 1.684 76 residues pruned to eliminate duplicates Z: 34 42.407 2.243 0.859 0.567 0.970 0.636 CA 1.711 34 residues pruned to eliminate duplicates Z: 128 81.214 2.277 0.899 0.565 0.945 0.551 CB 1.655 128 residues pruned to eliminate duplicates Z: 12 26.745 2.471 0.569 0.936 1.000 1.000 CA 1.448 12 residues pruned to eliminate duplicates Z: 51 47.507 2.227 1.036 0.464 0.960 0.660 CB 1.601 51 residues pruned to eliminate duplicates Z: 79 57.775 2.242 0.862 0.496 0.936 0.577 CB 1.681 79 residues pruned to eliminate duplicates Z: 13 21.651 1.969 0.654 0.821 1.000 0.667 CB 1.452 13 residues pruned to eliminate duplicates Z: 84 63.081 2.283 0.911 0.590 0.904 0.602 CB 1.612 84 residues pruned to eliminate duplicates Z: 48 40.254 2.200 0.851 0.421 0.894 0.617 CB 1.753 49 residues pruned to eliminate duplicates Z: 68 44.699 2.243 0.832 0.403 0.896 0.507 CB 1.644 68 residues pruned to eliminate duplicates Z: 109 70.088 2.285 0.888 0.569 0.898 0.556 CB 1.628 109 residues pruned to eliminate duplicates Z: 11 16.532 1.842 0.407 0.897 1.000 0.800 CA 1.444 11 residues pruned to eliminate duplicates Z: 7 6.996 1.732 0.699 0.321 1.000 0.500 CB 1.183 3 residues pruned to eliminate duplicates Z: 50 42.409 2.232 0.915 0.427 0.918 0.531 CB 1.665 50 residues pruned to eliminate duplicates Z: 92 69.032 2.252 0.978 0.609 0.945 0.582 CB 1.550 92 residues pruned to eliminate duplicates Z: 49 61.613 2.366 0.935 0.663 0.958 0.542 CA 1.742 52 residues pruned to eliminate duplicates Z: 10 9.594 1.927 0.615 0.484 0.778 0.444 CA 1.343 Z: 77 62.386 2.288 0.976 0.525 0.921 0.658 CB 1.676 77 residues pruned to eliminate duplicates Z: 15 31.991 2.276 1.118 0.570 0.929 0.786 CB 1.785 15 residues pruned to eliminate duplicates Z: 56 45.335 2.238 0.751 0.552 0.927 0.636 CB 1.599 56 residues pruned to eliminate duplicates Z: 77 57.213 2.262 0.804 0.556 0.934 0.671 CB 1.631 77 residues pruned to eliminate duplicates Z: 77 69.379 2.308 0.993 0.568 0.934 0.671 CB 1.735 77 residues pruned to eliminate duplicates Z: 12 10.495 1.631 0.411 0.723 0.909 0.636 CA 1.237 12 residues pruned to eliminate duplicates Z: 11 16.043 2.046 0.207 0.900 1.000 1.000 CB 1.468 11 residues pruned to eliminate duplicates Z: 8 15.947 2.244 0.121 0.896 1.000 1.000 CB 1.716 8 residues pruned to eliminate duplicates Z: 16 32.700 2.210 0.687 0.888 1.000 0.800 CA 1.632 16 residues pruned to eliminate duplicates Z: 14 20.803 1.873 0.972 0.833 0.846 0.615 CA 1.385 14 residues pruned to eliminate duplicates Z: 57 51.426 2.243 0.845 0.585 0.911 0.464 CB 1.680 57 residues pruned to eliminate duplicates Z: 82 67.500 2.294 0.892 0.588 0.938 0.568 CB 1.693 82 residues pruned to eliminate duplicates Z: 50 45.413 2.209 0.910 0.453 0.939 0.633 CA 1.718 50 residues pruned to eliminate duplicates Z: 21 22.702 2.200 0.745 0.478 0.800 0.600 CB 1.691 21 residues pruned to eliminate duplicates Z: 48 39.346 2.222 0.846 0.479 0.872 0.660 CB 1.639 48 residues pruned to eliminate duplicates Z: 16 23.982 2.328 0.467 0.833 0.867 0.600 CA 1.570 16 residues pruned to eliminate duplicates Z: 42 42.162 2.241 0.980 0.557 0.878 0.585 CB 1.599 42 residues pruned to eliminate duplicates Z: 16 33.734 2.376 0.744 0.915 1.000 0.867 CA 1.486 16 residues pruned to eliminate duplicates Z: 77 61.312 2.223 0.917 0.627 0.895 0.487 CB 1.636 77 residues pruned to eliminate duplicates Z: 23 44.952 2.299 0.884 0.899 0.955 0.636 CB 1.658 23 residues pruned to eliminate duplicates Z: 49 42.633 2.201 1.040 0.493 0.896 0.542 CB 1.540 49 residues pruned to eliminate duplicates Z: 67 50.301 2.239 0.889 0.523 0.924 0.636 CB 1.548 67 residues pruned to eliminate duplicates Z: 23 40.770 2.213 0.747 0.924 1.000 0.773 CA 1.579 23 residues pruned to eliminate duplicates Z: 22 36.178 2.292 0.501 0.938 1.000 0.905 CA 1.596 22 residues pruned to eliminate duplicates Z: 30 34.417 2.226 0.982 0.622 0.862 0.586 CB 1.498 30 residues pruned to eliminate duplicates Z: 11 17.113 2.168 0.635 0.882 0.900 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 80 72.679 2.322 0.966 0.617 0.962 0.696 CB 1.667 80 residues pruned to eliminate duplicates Z: 38 28.861 2.143 0.712 0.390 0.892 0.649 CB 1.630 29 residues pruned to eliminate duplicates Z: 10 7.304 1.918 0.008 0.504 0.889 0.667 N 1.412 Z: 17 26.740 2.261 0.532 0.889 1.000 0.875 CA 1.390 17 residues pruned to eliminate duplicates Z: 77 58.503 2.247 0.831 0.542 0.961 0.671 CB 1.630 85 residues pruned to eliminate duplicates Z: 33 24.860 2.127 0.690 0.441 0.906 0.562 CB 1.434 33 residues pruned to eliminate duplicates Z: 9 18.404 2.158 0.561 0.891 0.875 0.500 CB 1.588 9 residues pruned to eliminate duplicates Z: 8 3.918 1.826 0.099 0.719 0.857 0.714 CB 0.706 Z: 26 21.748 2.119 0.397 0.638 0.920 0.600 CB 1.403 26 residues pruned to eliminate duplicates Z: 70 52.178 2.227 0.761 0.608 0.928 0.536 CB 1.558 70 residues pruned to eliminate duplicates Z: 12 18.774 1.996 1.021 0.887 0.909 0.636 CB 1.113 12 residues pruned to eliminate duplicates Z: 22 26.512 2.247 0.339 0.944 1.000 0.952 CA 1.332 22 residues pruned to eliminate duplicates Z: 128 84.404 2.304 0.947 0.540 0.945 0.591 CB 1.700 128 residues pruned to eliminate duplicates Z: 80 47.240 2.161 0.752 0.605 0.886 0.481 CB 1.433 80 residues pruned to eliminate duplicates Z: 79 54.692 2.237 0.827 0.565 0.897 0.526 CB 1.585 79 residues pruned to eliminate duplicates Z: 12 21.434 2.072 0.630 0.840 1.000 0.727 CB 1.428 12 residues pruned to eliminate duplicates Z: 74 59.815 2.277 0.943 0.618 0.890 0.548 CB 1.590 74 residues pruned to eliminate duplicates Z: 48 35.623 2.150 0.830 0.512 0.872 0.383 CB 1.496 48 residues pruned to eliminate duplicates Z: 19 15.071 2.052 0.424 0.321 1.000 0.444 CB 1.481 19 residues pruned to eliminate duplicates Z: 14 22.466 2.005 0.870 0.839 1.000 0.615 CB 1.241 14 residues pruned to eliminate duplicates Z: 8 15.955 2.022 0.582 0.881 0.857 0.571 CA 1.592 8 residues pruned to eliminate duplicates Z: 7 9.869 2.048 -0.083 0.813 1.000 0.667 C 1.633 Z: 15 7.395 1.701 0.179 0.489 0.857 0.357 CB 1.162 15 residues pruned to eliminate duplicates Z: 11 6.985 1.608 0.179 0.431 1.000 0.500 CB 1.252 Z: 47 45.238 2.250 0.808 0.498 0.957 0.717 CA 1.718 47 residues pruned to eliminate duplicates Z: 11 9.318 1.904 0.235 0.491 0.900 0.700 CB 1.405 Z: 50 58.626 2.339 0.998 0.648 0.939 0.531 CB 1.663 50 residues pruned to eliminate duplicates Z: 7 8.357 1.962 -0.035 0.834 1.000 0.833 CB 1.350 Z: 15 23.868 2.216 0.805 0.500 0.929 0.714 CA 1.717 15 residues pruned to eliminate duplicates Z: 12 19.950 2.048 1.059 0.868 0.909 0.636 CB 1.148 12 residues pruned to eliminate duplicates Z: 20 31.029 2.281 0.662 0.916 0.947 0.947 CA 1.400 20 residues pruned to eliminate duplicates Z: 15 15.671 2.089 0.491 0.524 0.929 0.571 CB 1.414 15 residues pruned to eliminate duplicates Z: 93 70.800 2.282 0.916 0.608 0.924 0.533 CB 1.649 93 residues pruned to eliminate duplicates Z: 13 19.552 2.111 0.746 0.533 0.833 0.667 CA 1.779 13 residues pruned to eliminate duplicates Z: 11 15.017 2.057 0.794 0.737 1.000 0.800 CA 1.040 11 residues pruned to eliminate duplicates Z: 25 19.524 2.001 0.436 0.593 0.875 0.458 CB 1.451 25 residues pruned to eliminate duplicates Z: 6 5.379 1.838 -0.022 0.564 1.000 0.400 CB 1.258 6 residues pruned to eliminate duplicates Z: 39 47.807 2.273 0.860 0.691 0.921 0.474 CB 1.671 39 residues pruned to eliminate duplicates Z: 15 19.889 2.151 0.603 0.505 0.929 0.786 CA 1.652 15 residues pruned to eliminate duplicates Z: 6 8.194 1.780 0.671 0.510 1.000 1.000 CA 1.220 6 residues pruned to eliminate duplicates Z: 11 18.407 1.907 0.468 0.889 1.000 1.000 CB 1.496 11 residues pruned to eliminate duplicates Z: 9 20.315 2.146 0.567 0.838 1.000 0.750 CA 1.596 9 residues pruned to eliminate duplicates Z: 14 14.657 1.865 0.355 0.899 1.000 0.769 CA 1.151 14 residues pruned to eliminate duplicates Z: 62 49.329 2.202 1.004 0.546 0.902 0.574 CB 1.518 62 residues pruned to eliminate duplicates Z: 10 13.540 2.046 0.359 0.752 0.889 0.667 CA 1.458 10 residues pruned to eliminate duplicates Z: 9 2.569 1.383 0.137 0.344 0.750 0.375 CA 0.912 9 residues pruned to eliminate duplicates Z: 60 60.028 2.305 1.049 0.500 0.949 0.627 CB 1.742 60 residues pruned to eliminate duplicates Z: 36 35.746 2.162 0.909 0.461 0.943 0.714 CA 1.616 36 residues pruned to eliminate duplicates Z: 15 13.519 2.037 0.743 0.463 0.786 0.500 CB 1.345 15 residues pruned to eliminate duplicates Z: 6 3.257 1.890 -0.315 0.488 0.800 0.400 CB 1.424 6 residues pruned to eliminate duplicates Z: 126 78.340 2.304 0.882 0.534 0.928 0.584 CB 1.683 126 residues pruned to eliminate duplicates Z: 11 19.895 1.926 0.768 0.854 1.000 0.600 CB 1.364 11 residues pruned to eliminate duplicates Z: 15 17.873 2.139 0.606 0.514 0.857 0.643 CA 1.599 15 residues pruned to eliminate duplicates Z: 92 69.152 2.279 0.924 0.593 0.934 0.582 CB 1.620 92 residues pruned to eliminate duplicates Z: 107 58.776 2.225 0.793 0.481 0.915 0.670 CB 1.595 107 residues pruned to eliminate duplicates Z: 8 8.641 1.763 0.902 0.270 1.000 0.571 CA 1.264 8 residues pruned to eliminate duplicates Z: 31 28.066 2.216 0.684 0.512 0.867 0.667 CB 1.566 31 residues pruned to eliminate duplicates Z: 12 22.665 2.127 0.653 0.866 1.000 0.909 CA 1.422 12 residues pruned to eliminate duplicates Z: 7 3.738 1.615 0.021 0.647 1.000 0.667 CB 0.807 Z: 13 18.761 2.058 0.725 0.837 0.917 0.667 CB 1.245 13 residues pruned to eliminate duplicates Z: 42 34.914 2.174 0.836 0.496 0.927 0.610 CB 1.480 42 residues pruned to eliminate duplicates Z: 20 8.764 1.826 0.116 0.387 0.895 0.579 CB 1.242 20 residues pruned to eliminate duplicates Z: 13 20.873 2.061 0.932 0.734 1.000 0.750 CB 1.227 13 residues pruned to eliminate duplicates Z: 14 9.499 1.881 0.204 0.596 0.846 0.462 CB 1.255 Z: 54 45.057 2.224 0.746 0.521 0.981 0.698 CB 1.591 54 residues pruned to eliminate duplicates Z: 81 69.441 2.295 1.027 0.590 0.950 0.538 CB 1.612 79 residues pruned to eliminate duplicates Z: 11 14.854 1.970 0.647 0.793 0.700 0.400 CA 1.599 11 residues pruned to eliminate duplicates Z: 39 48.961 2.328 0.919 0.664 0.921 0.421 CA 1.658 39 residues pruned to eliminate duplicates Z: 13 11.784 1.872 0.931 0.486 0.833 0.333 CB 1.146 Z: 9 8.864 1.855 0.658 0.548 0.625 0.500 CB 1.556 6 residues pruned to eliminate duplicates Z: 8 7.280 2.075 -0.057 0.493 1.000 0.571 N 1.416 8 residues pruned to eliminate duplicates Z: 6 2.851 1.548 0.737 0.295 0.800 0.400 N 0.745 Z: 6 4.674 1.646 1.346 0.458 0.600 0.600 N 0.942 6 residues pruned to eliminate duplicates Z: 76 59.496 2.256 0.943 0.529 0.947 0.600 CB 1.609 76 residues pruned to eliminate duplicates Z: 9 25.188 2.230 1.564 0.719 0.875 0.750 CB 1.460 9 residues pruned to eliminate duplicates Z: 9 5.326 1.928 0.507 0.368 0.750 0.375 CB 0.996 Z: 10 13.165 2.045 0.146 0.677 1.000 0.778 N 1.591 10 residues pruned to eliminate duplicates Z: 66 54.195 2.281 0.861 0.485 0.923 0.662 CB 1.741 66 residues pruned to eliminate duplicates Z: 14 17.430 1.915 0.672 0.576 0.923 0.615 CB 1.519 14 residues pruned to eliminate duplicates Z: 10 7.902 1.949 -0.095 0.592 0.889 0.444 CB 1.538 8 residues pruned to eliminate duplicates Z: 18 27.960 2.177 1.024 0.531 0.941 0.588 CB 1.587 18 residues pruned to eliminate duplicates Z: 67 59.837 2.284 0.807 0.656 0.924 0.545 CB 1.671 67 residues pruned to eliminate duplicates Z: 6 4.135 1.876 0.132 0.506 1.000 0.800 CB 0.865 Z: 9 9.532 1.906 0.087 0.713 1.000 0.750 CB 1.340 3 residues pruned to eliminate duplicates Z: 49 49.964 2.374 0.672 0.644 1.000 0.729 CA 1.588 49 residues pruned to eliminate duplicates Z: 24 30.006 2.118 0.678 0.830 0.870 0.565 CA 1.522 24 residues pruned to eliminate duplicates Z: 9 7.658 1.789 0.123 0.660 1.000 0.750 CB 1.162 8 residues pruned to eliminate duplicates Z: 72 63.867 2.293 0.891 0.642 0.930 0.507 CA 1.647 72 residues pruned to eliminate duplicates Z: 83 65.564 2.264 0.907 0.597 0.963 0.720 CB 1.587 83 residues pruned to eliminate duplicates Z: 11 7.407 1.848 0.068 0.496 1.000 0.400 CB 1.191 10 residues pruned to eliminate duplicates Z: 11 6.226 1.767 -0.019 0.604 0.900 0.700 CB 1.143 11 residues pruned to eliminate duplicates Z: 11 34.227 2.244 1.129 0.769 1.000 0.800 CB 1.786 11 residues pruned to eliminate duplicates 7 1.411 1.292 0.410 0.315 0.833 0.500 CB 0.466 ? Z: 10 6.098 1.482 0.895 0.429 0.778 0.778 N 1.001 7 residues pruned to eliminate duplicates Z: 6 8.528 1.948 0.253 0.656 1.000 0.600 N 1.351 Z: 7 4.612 1.855 0.465 0.428 0.833 0.667 CB 0.896 7 residues pruned to eliminate duplicates Z: 11 20.598 2.064 1.243 0.588 0.900 0.800 CB 1.437 11 residues pruned to eliminate duplicates Z: 61 46.247 2.220 0.850 0.469 0.917 0.617 CB 1.636 61 residues pruned to eliminate duplicates Z: 49 40.749 2.201 0.983 0.408 0.896 0.604 CB 1.658 49 residues pruned to eliminate duplicates Z: 6 10.245 1.879 0.695 0.640 0.800 0.800 O 1.577 Z: 12 20.040 1.913 0.653 0.901 1.000 0.818 CB 1.364 12 residues pruned to eliminate duplicates Z: 29 25.060 2.075 0.910 0.439 0.821 0.571 CA 1.549 29 residues pruned to eliminate duplicates Z: 34 33.486 2.223 0.766 0.436 0.939 0.576 CA 1.688 34 residues pruned to eliminate duplicates 8 1.556 1.653 0.786 0.213 0.571 0.429 CB 0.489 ? Z: 17 11.257 1.905 0.359 0.385 0.812 0.500 CB 1.511 27 residues pruned to eliminate duplicates Z: 8 20.343 2.267 0.382 0.889 1.000 0.714 CB 1.767 8 residues pruned to eliminate duplicates Z: 11 14.627 2.110 0.404 0.879 1.000 0.900 CB 1.132 11 residues pruned to eliminate duplicates Z: 15 25.685 2.279 0.848 0.512 0.929 0.786 CA 1.733 16 residues pruned to eliminate duplicates Z: 22 29.828 2.125 0.595 0.890 0.905 0.571 CB 1.527 22 residues pruned to eliminate duplicates Z: 9 6.441 1.785 0.097 0.489 0.875 0.375 CB 1.344 Z: 23 29.071 2.186 0.572 0.896 0.955 0.909 CA 1.354 23 residues pruned to eliminate duplicates Z: 16 24.427 2.297 0.563 0.866 1.000 1.000 CA 1.286 16 residues pruned to eliminate duplicates Z: 46 46.319 2.237 0.788 0.523 0.956 0.644 CB 1.765 46 residues pruned to eliminate duplicates Z: 11 18.809 2.203 0.809 0.512 0.900 0.500 CB 1.638 11 residues pruned to eliminate duplicates Z: 8 4.058 1.472 0.223 0.359 1.000 0.571 CB 0.992 Z: 123 73.329 2.284 0.939 0.503 0.885 0.557 CB 1.688 123 residues pruned to eliminate duplicates Z: 8 5.161 1.955 -0.010 0.360 0.857 0.571 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 3.187 1.701 0.044 0.342 1.000 0.500 O 0.871 7 residues pruned to eliminate duplicates Z: 80 55.229 2.226 0.921 0.561 0.886 0.506 CB 1.546 80 residues pruned to eliminate duplicates Z: 16 6.974 1.859 0.330 0.417 0.667 0.400 CB 1.191 16 residues pruned to eliminate duplicates Z: 57 40.798 2.208 0.764 0.502 0.911 0.536 CB 1.535 57 residues pruned to eliminate duplicates Z: 118 76.832 2.262 0.965 0.557 0.932 0.590 CB 1.624 118 residues pruned to eliminate duplicates Z: 16 22.279 2.184 0.729 0.539 0.933 0.667 CA 1.571 16 residues pruned to eliminate duplicates Z: 49 39.825 2.169 0.889 0.503 0.917 0.667 CB 1.526 49 residues pruned to eliminate duplicates Z: 10 6.682 1.774 0.203 0.578 0.889 0.667 N 1.089 10 residues pruned to eliminate duplicates Z: 6 2.141 1.564 0.438 0.299 0.600 0.400 CA 0.887 Z: 81 61.950 2.276 0.909 0.573 0.925 0.512 CB 1.607 81 residues pruned to eliminate duplicates Z: 46 52.273 2.293 0.969 0.521 0.956 0.667 CA 1.768 46 residues pruned to eliminate duplicates Z: 56 37.972 2.205 0.741 0.466 0.855 0.636 CB 1.616 56 residues pruned to eliminate duplicates Z: 9 5.908 1.908 -0.246 0.720 1.000 0.500 CB 1.190 9 residues pruned to eliminate duplicates Z: 16 25.884 2.179 0.868 0.541 0.867 0.667 CA 1.820 16 residues pruned to eliminate duplicates Z: 12 24.364 2.230 0.764 0.551 1.000 0.818 CA 1.777 11 residues pruned to eliminate duplicates Z: 12 15.273 1.970 0.239 0.888 1.000 0.909 CA 1.359 12 residues pruned to eliminate duplicates Z: 15 28.926 2.317 0.787 0.576 0.929 0.786 CA 1.868 15 residues pruned to eliminate duplicates Z: 7 3.233 1.438 0.633 0.521 0.667 0.667 N 0.826 Z: 7 2.844 1.395 0.338 0.323 0.667 0.333 CA 1.135 Z: 8 13.996 1.986 1.275 0.576 0.714 0.571 CB 1.523 17 residues pruned to eliminate duplicates Z: 13 26.738 1.980 1.178 0.928 1.000 0.750 CB 1.254 13 residues pruned to eliminate duplicates Z: 6 5.820 1.488 1.135 0.561 0.800 0.600 CB 0.965 Z: 6 2.050 1.229 0.409 0.400 0.800 0.600 C 0.735 5 residues pruned to eliminate duplicates Z: 66 50.561 2.238 0.832 0.510 0.923 0.615 CB 1.640 66 residues pruned to eliminate duplicates Z: 20 20.259 2.137 0.675 0.423 0.895 0.579 CB 1.572 20 residues pruned to eliminate duplicates Z: 12 8.536 1.768 0.671 0.375 0.909 0.727 CB 1.095 12 residues pruned to eliminate duplicates Z: 6 3.641 1.368 0.269 0.470 0.800 0.800 C 1.208 Z: 6 3.405 1.773 0.164 0.627 0.600 0.400 CB 1.091 Using tripeptides from previous cycle as seeds Z: 23 33.158 2.182 0.556 0.939 1.000 0.955 CA 1.448 23 residues pruned to eliminate duplicates Z: 22 38.118 2.337 0.518 0.938 1.000 0.952 CA 1.630 22 residues pruned to eliminate duplicates Z: 25 51.377 2.339 1.118 0.758 1.000 0.667 CA 1.682 25 residues pruned to eliminate duplicates Z: 50 54.284 2.333 0.873 0.628 0.918 0.633 CA 1.713 50 residues pruned to eliminate duplicates Z: 76 58.894 2.285 0.802 0.581 0.960 0.613 CB 1.592 49 residues pruned to eliminate duplicates Z: 22 51.985 2.323 1.087 0.908 0.952 0.524 CB 1.744 22 residues pruned to eliminate duplicates Z: 51 52.997 2.307 0.957 0.617 0.900 0.520 CB 1.652 51 residues pruned to eliminate duplicates Z: 83 60.925 2.251 0.833 0.615 0.939 0.537 CB 1.557 77 residues pruned to eliminate duplicates Z: 23 44.066 2.307 0.892 0.913 0.955 0.545 CA 1.595 23 residues pruned to eliminate duplicates Z: 82 61.505 2.256 0.946 0.570 0.914 0.531 CB 1.592 82 residues pruned to eliminate duplicates Z: 51 49.566 2.301 0.855 0.609 0.920 0.540 CB 1.610 51 residues pruned to eliminate duplicates Z: 28 48.115 2.277 1.080 0.709 0.963 0.519 CA 1.679 28 residues pruned to eliminate duplicates Z: 53 48.542 2.277 0.928 0.578 0.904 0.423 CB 1.573 53 residues pruned to eliminate duplicates Z: 66 54.612 2.234 0.840 0.620 0.954 0.554 CB 1.543 66 residues pruned to eliminate duplicates Z: 39 61.098 2.367 1.078 0.699 0.947 0.553 CB 1.774 39 residues pruned to eliminate duplicates Z: 51 51.550 2.280 0.965 0.601 0.920 0.460 CB 1.607 51 residues pruned to eliminate duplicates Z: 80 66.766 2.300 0.977 0.604 0.937 0.544 CB 1.597 80 residues pruned to eliminate duplicates Z: 50 58.112 2.341 0.957 0.611 0.959 0.429 CB 1.701 50 residues pruned to eliminate duplicates Z: 51 55.752 2.340 0.950 0.624 0.940 0.560 CB 1.635 51 residues pruned to eliminate duplicates Z: 80 61.618 2.279 0.866 0.597 0.937 0.544 CB 1.587 80 residues pruned to eliminate duplicates Z: 52 51.115 2.293 0.949 0.606 0.922 0.471 CB 1.571 52 residues pruned to eliminate duplicates Z: 107 74.991 2.274 0.905 0.593 0.943 0.575 CB 1.632 107 residues pruned to eliminate duplicates Z: 58 59.834 2.302 0.982 0.574 0.930 0.491 CB 1.740 58 residues pruned to eliminate duplicates Z: 83 66.592 2.302 0.963 0.585 0.915 0.476 CB 1.640 83 residues pruned to eliminate duplicates Z: 68 51.846 2.218 0.768 0.624 0.910 0.522 CB 1.578 68 residues pruned to eliminate duplicates Z: 52 52.680 2.283 0.894 0.584 0.961 0.490 CB 1.639 52 residues pruned to eliminate duplicates Z: 62 56.110 2.288 0.799 0.626 0.934 0.525 CB 1.659 62 residues pruned to eliminate duplicates Z: 58 42.050 2.243 0.704 0.522 0.912 0.614 CB 1.564 58 residues pruned to eliminate duplicates Z: 59 57.855 2.306 0.900 0.681 0.914 0.534 CB 1.607 59 residues pruned to eliminate duplicates Z: 28 25.857 2.215 0.608 0.450 0.889 0.593 CA 1.653 28 residues pruned to eliminate duplicates Z: 104 58.133 2.198 0.807 0.475 0.922 0.592 CB 1.604 104 residues pruned to eliminate duplicates Z: 82 63.530 2.283 0.930 0.584 0.901 0.580 CB 1.640 82 residues pruned to eliminate duplicates Z: 51 53.119 2.312 0.871 0.590 0.980 0.580 CB 1.626 51 residues pruned to eliminate duplicates Z: 51 59.492 2.340 0.984 0.621 0.940 0.520 CB 1.720 51 residues pruned to eliminate duplicates Z: 38 33.025 2.214 0.658 0.520 0.892 0.541 CB 1.626 38 residues pruned to eliminate duplicates Z: 69 56.098 2.284 0.871 0.588 0.897 0.426 CB 1.632 69 residues pruned to eliminate duplicates Z: 82 67.103 2.282 0.950 0.593 0.938 0.506 CB 1.633 82 residues pruned to eliminate duplicates Z: 28 22.165 2.095 0.583 0.378 0.963 0.519 CA 1.522 28 residues pruned to eliminate duplicates Z: 62 57.385 2.269 0.903 0.654 0.918 0.459 CB 1.606 62 residues pruned to eliminate duplicates Z: 78 63.759 2.289 0.891 0.602 0.922 0.506 CB 1.653 75 residues pruned to eliminate duplicates Z: 7 5.940 1.861 0.359 0.255 1.000 0.333 CB 1.271 Z: 6 5.746 1.923 0.448 0.245 1.000 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 6 6.627 1.760 0.536 0.490 1.000 0.600 CA 1.107 4 residues pruned to eliminate duplicates Z: 14 17.028 2.139 0.583 0.720 0.923 0.615 CB 1.239 14 residues pruned to eliminate duplicates Z: 63 53.730 2.275 0.916 0.665 0.887 0.516 CB 1.514 63 residues pruned to eliminate duplicates Z: 62 56.017 2.308 0.809 0.624 0.934 0.574 CB 1.635 60 residues pruned to eliminate duplicates Z: 12 24.338 2.184 1.019 0.858 0.909 0.636 CB 1.348 12 residues pruned to eliminate duplicates Z: 11 16.381 2.146 0.455 0.906 1.000 1.000 CB 1.179 11 residues pruned to eliminate duplicates Z: 63 58.284 2.291 0.927 0.614 0.935 0.500 CB 1.609 63 residues pruned to eliminate duplicates Z: 80 71.584 2.304 0.975 0.618 0.975 0.608 CB 1.624 60 residues pruned to eliminate duplicates Z: 14 18.192 1.895 0.637 0.849 1.000 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 103 68.657 2.256 0.859 0.496 0.971 0.657 CB 1.677 59 residues pruned to eliminate duplicates Z: 13 18.956 2.055 0.600 0.805 1.000 0.583 CB 1.275 13 residues pruned to eliminate duplicates Z: 31 37.504 2.280 0.874 0.582 0.967 0.600 CB 1.533 31 residues pruned to eliminate duplicates Z: 77 54.041 2.245 0.742 0.532 0.947 0.618 CB 1.622 77 residues pruned to eliminate duplicates Z: 62 45.045 2.199 0.847 0.552 0.902 0.574 CB 1.497 62 residues pruned to eliminate duplicates Z: 32 36.661 2.273 0.844 0.592 0.935 0.645 CB 1.538 32 residues pruned to eliminate duplicates Z: 33 36.574 2.189 0.877 0.574 0.938 0.531 CB 1.563 33 residues pruned to eliminate duplicates Z: 29 28.556 2.172 0.864 0.481 0.929 0.536 CB 1.463 29 residues pruned to eliminate duplicates Z: 33 40.481 2.217 1.055 0.581 0.938 0.719 CB 1.549 32 residues pruned to eliminate duplicates Z: 6 9.423 1.831 0.622 0.699 1.000 0.800 CA 1.184 Z: 6 6.443 1.834 0.475 0.464 1.000 1.000 CA 1.105 6 residues pruned to eliminate duplicates Z: 57 53.985 2.278 0.839 0.580 0.964 0.732 CB 1.654 57 residues pruned to eliminate duplicates Z: 19 24.298 2.302 0.840 0.403 0.889 0.611 CB 1.684 19 residues pruned to eliminate duplicates Z: 85 59.865 2.253 0.802 0.608 0.893 0.607 CB 1.626 85 residues pruned to eliminate duplicates Z: 28 25.899 2.209 0.699 0.470 0.889 0.593 CB 1.540 28 residues pruned to eliminate duplicates Z: 29 33.476 2.263 0.676 0.616 0.929 0.536 CB 1.610 29 residues pruned to eliminate duplicates Z: 22 27.464 2.231 0.861 0.477 0.905 0.524 CB 1.632 22 residues pruned to eliminate duplicates Z: 76 55.581 2.264 0.814 0.541 0.933 0.680 CB 1.607 76 residues pruned to eliminate duplicates Z: 33 37.143 2.217 0.865 0.590 0.938 0.562 CB 1.553 33 residues pruned to eliminate duplicates Z: 32 25.597 2.139 0.560 0.605 0.871 0.581 CB 1.431 32 residues pruned to eliminate duplicates Z: 32 38.100 2.250 0.846 0.547 0.935 0.645 CB 1.681 32 residues pruned to eliminate duplicates Z: 32 32.975 2.207 0.877 0.489 0.871 0.581 CB 1.660 32 residues pruned to eliminate duplicates Z: 55 54.854 2.281 0.915 0.601 0.963 0.667 CB 1.613 55 residues pruned to eliminate duplicates Z: 77 57.180 2.264 0.785 0.543 0.947 0.553 CB 1.643 77 residues pruned to eliminate duplicates Z: 66 56.126 2.301 0.804 0.511 0.954 0.615 CB 1.739 66 residues pruned to eliminate duplicates Z: 62 49.669 2.263 0.720 0.570 0.951 0.656 CB 1.606 62 residues pruned to eliminate duplicates Z: 58 46.255 2.214 0.839 0.535 0.930 0.614 CB 1.564 58 residues pruned to eliminate duplicates Z: 42 44.342 2.218 1.047 0.585 0.927 0.537 CB 1.516 42 residues pruned to eliminate duplicates Z: 67 50.810 2.256 0.803 0.473 0.939 0.652 CB 1.682 67 residues pruned to eliminate duplicates Z: 84 58.475 2.264 0.776 0.512 0.952 0.675 CB 1.657 82 residues pruned to eliminate duplicates Z: 6 3.336 1.597 0.907 0.203 0.800 0.200 CA 0.871 Z: 6 12.006 1.826 0.971 0.452 1.000 0.600 CA 1.567 12 residues pruned to eliminate duplicates Z: 75 55.932 2.292 0.840 0.533 0.932 0.622 CB 1.600 75 residues pruned to eliminate duplicates Z: 34 35.946 2.239 0.875 0.463 0.909 0.576 CB 1.702 34 residues pruned to eliminate duplicates Z: 86 56.720 2.255 0.762 0.507 0.965 0.612 CB 1.594 86 residues pruned to eliminate duplicates Z: 55 46.174 2.209 0.790 0.572 0.944 0.667 CB 1.569 55 residues pruned to eliminate duplicates Z: 28 29.537 2.148 0.796 0.515 0.926 0.667 CA 1.568 28 residues pruned to eliminate duplicates Z: 128 79.581 2.291 0.866 0.552 0.937 0.591 CB 1.675 128 residues pruned to eliminate duplicates Z: 113 75.397 2.274 0.873 0.569 0.964 0.527 CB 1.622 113 residues pruned to eliminate duplicates Z: 25 39.495 2.273 0.858 0.587 1.000 0.833 CA 1.757 25 residues pruned to eliminate duplicates Z: 24 39.892 2.303 0.778 0.616 1.000 0.696 CB 1.821 24 residues pruned to eliminate duplicates Z: 60 44.286 2.163 0.809 0.502 0.932 0.525 CB 1.577 60 residues pruned to eliminate duplicates Z: 77 54.298 2.261 0.790 0.550 0.921 0.671 CB 1.591 77 residues pruned to eliminate duplicates Z: 47 43.832 2.254 0.783 0.493 0.957 0.696 CA 1.692 46 residues pruned to eliminate duplicates Z: 7 4.536 1.615 0.562 0.441 0.667 0.500 N 1.170 7 residues pruned to eliminate duplicates Z: 128 79.901 2.285 0.895 0.553 0.953 0.575 CB 1.631 128 residues pruned to eliminate duplicates Z: 76 56.057 2.271 0.763 0.532 0.973 0.667 CB 1.609 77 residues pruned to eliminate duplicates Z: 8 6.440 1.683 0.309 0.586 1.000 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 13 13.684 2.007 0.650 0.362 0.917 0.583 CB 1.510 13 residues pruned to eliminate duplicates Z: 70 46.762 2.235 0.752 0.482 0.957 0.652 CB 1.530 70 residues pruned to eliminate duplicates Z: 127 75.970 2.286 0.833 0.541 0.944 0.540 CB 1.643 127 residues pruned to eliminate duplicates Z: 104 66.570 2.262 0.929 0.489 0.913 0.573 CB 1.666 104 residues pruned to eliminate duplicates Z: 77 55.127 2.242 0.843 0.519 0.921 0.697 CB 1.631 77 residues pruned to eliminate duplicates Z: 77 60.042 2.266 0.890 0.523 0.974 0.658 CB 1.616 77 residues pruned to eliminate duplicates Z: 127 78.192 2.303 0.829 0.556 0.944 0.667 CB 1.659 127 residues pruned to eliminate duplicates Z: 78 53.780 2.235 0.827 0.525 0.922 0.584 CB 1.588 78 residues pruned to eliminate duplicates Z: 16 24.010 2.262 0.893 0.377 0.867 0.533 CA 1.905 16 residues pruned to eliminate duplicates Z: 47 47.707 2.249 0.942 0.458 0.957 0.565 CB 1.757 47 residues pruned to eliminate duplicates Z: 7 5.768 1.709 0.832 0.415 0.833 0.667 CB 0.986 7 residues pruned to eliminate duplicates Z: 69 52.909 2.257 0.871 0.487 0.912 0.632 CB 1.688 69 residues pruned to eliminate duplicates Z: 47 50.851 2.281 0.972 0.507 0.957 0.696 CA 1.730 47 residues pruned to eliminate duplicates Z: 16 27.313 2.288 0.855 0.516 0.933 0.800 CA 1.753 16 residues pruned to eliminate duplicates Z: 66 55.696 2.286 0.805 0.509 0.954 0.723 CB 1.740 66 residues pruned to eliminate duplicates Z: 78 60.052 2.257 0.870 0.535 0.961 0.662 CB 1.629 78 residues pruned to eliminate duplicates Z: 78 58.522 2.259 0.761 0.543 0.974 0.636 CB 1.650 78 residues pruned to eliminate duplicates Z: 17 26.922 2.143 1.025 0.539 0.938 0.750 CA 1.592 17 residues pruned to eliminate duplicates Z: 125 81.876 2.318 0.850 0.561 0.968 0.669 CA 1.670 125 residues pruned to eliminate duplicates Z: 92 67.455 2.272 0.906 0.561 0.945 0.615 CA 1.628 92 residues pruned to eliminate duplicates Z: 51 53.125 2.374 0.729 0.645 0.960 0.680 CA 1.665 51 residues pruned to eliminate duplicates Z: 53 53.363 2.319 0.859 0.576 0.981 0.538 CA 1.627 53 residues pruned to eliminate duplicates Z: 51 54.684 2.349 0.921 0.597 0.960 0.560 CA 1.627 51 residues pruned to eliminate duplicates Z: 50 54.845 2.353 0.790 0.637 0.980 0.551 CA 1.671 50 residues pruned to eliminate duplicates Z: 79 68.086 2.335 0.857 0.609 0.949 0.590 CA 1.690 79 residues pruned to eliminate duplicates Z: 128 81.312 2.289 0.907 0.550 0.945 0.559 CA 1.665 128 residues pruned to eliminate duplicates Z: 22 45.432 2.327 0.968 0.927 0.952 0.619 CA 1.593 22 residues pruned to eliminate duplicates Z: 49 60.669 2.364 0.923 0.644 1.000 0.500 CA 1.684 49 residues pruned to eliminate duplicates Z: 50 54.893 2.337 0.755 0.641 0.980 0.469 CB 1.711 50 residues pruned to eliminate duplicates Z: 85 61.351 2.258 0.898 0.557 0.905 0.488 CB 1.633 85 residues pruned to eliminate duplicates Z: 49 55.949 2.383 0.824 0.625 0.958 0.458 CA 1.723 49 residues pruned to eliminate duplicates Z: 82 63.168 2.296 0.859 0.570 0.926 0.543 CB 1.660 82 residues pruned to eliminate duplicates Z: 83 67.808 2.285 0.861 0.603 0.939 0.561 CB 1.700 83 residues pruned to eliminate duplicates Z: 82 71.159 2.331 0.923 0.586 0.975 0.556 CB 1.665 83 residues pruned to eliminate duplicates Z: 22 44.633 2.369 1.077 0.913 0.857 0.524 CA 1.634 22 residues pruned to eliminate duplicates Z: 81 71.546 2.321 0.927 0.587 0.975 0.488 CB 1.687 82 residues pruned to eliminate duplicates Z: 23 46.761 2.261 0.998 0.900 1.000 0.818 CA 1.576 23 residues pruned to eliminate duplicates Z: 128 88.224 2.313 0.958 0.548 0.961 0.559 CB 1.716 128 residues pruned to eliminate duplicates Z: 83 68.773 2.301 0.920 0.587 0.939 0.549 CA 1.683 83 residues pruned to eliminate duplicates Z: 54 52.647 2.316 0.930 0.605 0.906 0.491 CA 1.618 54 residues pruned to eliminate duplicates Z: 78 67.958 2.324 0.893 0.617 0.935 0.571 CA 1.685 50 residues pruned to eliminate duplicates Z: 11 20.400 1.951 0.714 0.858 1.000 0.700 CA 1.420 11 residues pruned to eliminate duplicates Z: 28 28.120 2.310 0.602 0.459 0.889 0.481 CB 1.714 28 residues pruned to eliminate duplicates Z: 27 31.424 2.291 0.795 0.469 1.000 0.577 CB 1.546 27 residues pruned to eliminate duplicates Z: 51 57.845 2.348 0.912 0.605 0.960 0.480 CA 1.718 51 residues pruned to eliminate duplicates Z: 52 56.458 2.315 1.042 0.605 0.941 0.471 CA 1.608 52 residues pruned to eliminate duplicates Z: 58 46.984 2.223 0.858 0.561 0.912 0.474 CB 1.556 58 residues pruned to eliminate duplicates Z: 50 59.489 2.381 0.928 0.623 0.959 0.388 CA 1.720 50 residues pruned to eliminate duplicates Z: 77 50.903 2.258 0.813 0.501 0.868 0.566 CB 1.640 77 residues pruned to eliminate duplicates Z: 21 28.757 2.307 0.755 0.480 0.950 0.550 CA 1.706 21 residues pruned to eliminate duplicates Z: 64 49.114 2.208 0.858 0.564 0.889 0.381 CB 1.594 64 residues pruned to eliminate duplicates Z: 35 34.289 2.239 0.844 0.550 0.853 0.471 CB 1.591 35 residues pruned to eliminate duplicates Z: 93 75.021 2.278 1.044 0.601 0.902 0.522 CB 1.691 93 residues pruned to eliminate duplicates Z: 83 70.563 2.301 0.946 0.592 0.939 0.610 CB 1.698 83 residues pruned to eliminate duplicates Z: 53 41.973 2.183 0.800 0.512 0.865 0.365 CB 1.691 53 residues pruned to eliminate duplicates Z: 58 51.266 2.286 0.784 0.522 0.965 0.649 CB 1.687 31 residues pruned to eliminate duplicates Z: 6 4.094 1.790 0.447 0.345 1.000 0.600 CB 0.837 Z: 6 6.555 1.814 0.484 0.263 1.000 0.200 CB 1.427 12 residues pruned to eliminate duplicates Z: 89 57.260 2.222 0.850 0.568 0.909 0.591 CB 1.529 89 residues pruned to eliminate duplicates Z: 74 55.770 2.297 0.799 0.560 0.904 0.534 CB 1.648 60 residues pruned to eliminate duplicates Z: 13 19.984 2.035 0.750 0.760 1.000 0.750 CB 1.286 13 residues pruned to eliminate duplicates Z: 126 84.936 2.311 0.914 0.570 0.936 0.648 CB 1.714 118 residues pruned to eliminate duplicates Z: 12 17.993 2.105 0.484 0.858 0.909 0.818 CA 1.406 12 residues pruned to eliminate duplicates Z: 127 75.421 2.268 0.879 0.549 0.929 0.595 CB 1.618 127 residues pruned to eliminate duplicates Z: 81 76.014 2.333 1.092 0.610 0.938 0.588 CB 1.674 81 residues pruned to eliminate duplicates Z: 125 82.154 2.326 0.922 0.564 0.919 0.548 CB 1.688 125 residues pruned to eliminate duplicates Z: 113 80.614 2.291 0.932 0.585 0.946 0.634 CB 1.677 113 residues pruned to eliminate duplicates Z: 95 64.421 2.282 0.844 0.587 0.862 0.511 CA 1.687 95 residues pruned to eliminate duplicates Z: 85 61.778 2.281 0.835 0.600 0.881 0.560 CB 1.662 85 residues pruned to eliminate duplicates Z: 79 70.729 2.330 0.971 0.599 0.936 0.462 CB 1.696 79 residues pruned to eliminate duplicates Z: 127 88.590 2.304 1.000 0.577 0.937 0.603 CB 1.699 125 residues pruned to eliminate duplicates Z: 13 12.329 1.947 0.498 0.725 0.917 0.750 CA 1.087 13 residues pruned to eliminate duplicates Z: 42 48.413 2.277 0.942 0.602 0.927 0.561 CB 1.673 42 residues pruned to eliminate duplicates Z: 30 43.893 2.308 0.953 0.627 0.931 0.621 CB 1.724 30 residues pruned to eliminate duplicates Z: 128 86.190 2.307 0.982 0.556 0.913 0.512 CB 1.735 128 residues pruned to eliminate duplicates Z: 31 41.155 2.307 0.962 0.579 0.900 0.567 CB 1.710 31 residues pruned to eliminate duplicates Z: 68 58.035 2.318 0.916 0.485 0.940 0.627 CB 1.724 68 residues pruned to eliminate duplicates Z: 124 87.086 2.319 0.985 0.559 0.959 0.553 CB 1.679 127 residues pruned to eliminate duplicates Z: 7 12.232 2.228 0.948 0.344 1.000 0.667 CA 1.364 7 residues pruned to eliminate duplicates Z: 32 44.676 2.342 0.996 0.539 0.968 0.645 CA 1.706 32 residues pruned to eliminate duplicates Z: 83 63.591 2.271 0.893 0.572 0.951 0.549 CB 1.602 83 residues pruned to eliminate duplicates Z: 40 41.345 2.259 0.989 0.515 0.897 0.410 CB 1.617 40 residues pruned to eliminate duplicates Z: 84 64.607 2.270 0.930 0.573 0.904 0.554 CB 1.669 84 residues pruned to eliminate duplicates Z: 24 30.635 2.215 1.002 0.423 0.913 0.696 CB 1.708 24 residues pruned to eliminate duplicates Z: 33 31.015 2.186 1.013 0.461 0.844 0.531 CB 1.537 33 residues pruned to eliminate duplicates Z: 81 68.350 2.329 0.887 0.598 0.950 0.600 CB 1.666 78 residues pruned to eliminate duplicates Z: 6 3.568 1.436 1.095 0.291 0.800 0.600 N 0.838 6 residues pruned to eliminate duplicates Z: 42 49.604 2.287 0.891 0.631 0.951 0.634 CB 1.664 42 residues pruned to eliminate duplicates Z: 35 42.376 2.260 0.952 0.531 0.971 0.471 CA 1.647 35 residues pruned to eliminate duplicates Z: 78 62.674 2.275 0.935 0.534 0.922 0.662 CB 1.701 78 residues pruned to eliminate duplicates Z: 69 60.555 2.267 0.988 0.510 0.956 0.588 CB 1.688 69 residues pruned to eliminate duplicates Z: 69 59.769 2.269 1.052 0.498 0.912 0.544 CA 1.710 69 residues pruned to eliminate duplicates Z: 57 49.714 2.272 0.890 0.519 0.893 0.536 CB 1.700 57 residues pruned to eliminate duplicates Z: 86 61.904 2.222 0.947 0.502 0.941 0.588 CB 1.645 86 residues pruned to eliminate duplicates Z: 67 51.747 2.272 0.929 0.472 0.909 0.591 CA 1.645 67 residues pruned to eliminate duplicates Z: 76 64.206 2.289 0.968 0.518 0.947 0.613 CB 1.707 76 residues pruned to eliminate duplicates Z: 24 21.843 1.975 0.933 0.425 0.783 0.478 CA 1.647 24 residues pruned to eliminate duplicates Z: 68 58.067 2.309 0.934 0.490 0.925 0.642 CB 1.733 68 residues pruned to eliminate duplicates Z: 48 53.230 2.318 0.959 0.531 0.957 0.660 CA 1.732 48 residues pruned to eliminate duplicates Z: 69 55.574 2.255 0.932 0.496 0.912 0.603 CB 1.704 69 residues pruned to eliminate duplicates Z: 74 52.851 2.266 0.935 0.489 0.849 0.562 CB 1.680 74 residues pruned to eliminate duplicates Z: 69 59.498 2.283 0.950 0.477 0.956 0.632 CB 1.734 69 residues pruned to eliminate duplicates Z: 80 60.147 2.258 0.938 0.503 0.924 0.595 CB 1.668 80 residues pruned to eliminate duplicates Z: 72 56.006 2.278 0.910 0.451 0.930 0.606 CA 1.728 72 residues pruned to eliminate duplicates Z: 42 46.983 2.316 0.886 0.480 0.976 0.780 CB 1.756 42 residues pruned to eliminate duplicates Z: 47 50.253 2.340 0.885 0.483 0.957 0.609 CB 1.786 47 residues pruned to eliminate duplicates Z: 68 57.107 2.272 0.955 0.473 0.940 0.582 CB 1.717 68 residues pruned to eliminate duplicates Z: 76 61.656 2.294 0.879 0.531 0.933 0.667 CB 1.716 76 residues pruned to eliminate duplicates Z: 113 76.158 2.280 0.902 0.548 0.955 0.509 CB 1.658 113 residues pruned to eliminate duplicates Z: 75 60.603 2.278 0.982 0.511 0.932 0.419 CB 1.655 75 residues pruned to eliminate duplicates Z: 47 46.731 2.293 1.030 0.431 0.913 0.543 CB 1.740 47 residues pruned to eliminate duplicates Z: 103 72.967 2.293 0.881 0.530 0.941 0.608 CB 1.727 103 residues pruned to eliminate duplicates Z: 76 69.827 2.337 1.028 0.529 0.973 0.613 CB 1.699 77 residues pruned to eliminate duplicates Z: 6 4.083 1.570 0.443 0.226 1.000 1.000 CA 1.110 6 residues pruned to eliminate duplicates Z: 127 89.657 2.326 0.973 0.559 0.968 0.627 CB 1.698 127 residues pruned to eliminate duplicates Z: 111 85.174 2.316 0.978 0.601 0.945 0.545 CB 1.704 111 residues pruned to eliminate duplicates Z: 47 45.330 2.269 0.882 0.451 0.957 0.587 CA 1.721 47 residues pruned to eliminate duplicates Z: 47 51.935 2.323 1.000 0.501 0.957 0.761 CB 1.722 47 residues pruned to eliminate duplicates Z: 41 42.500 2.247 0.918 0.422 0.975 0.600 CB 1.734 41 residues pruned to eliminate duplicates Z: 46 48.004 2.300 0.914 0.511 0.933 0.667 CB 1.722 46 residues pruned to eliminate duplicates Z: 68 62.809 2.309 0.983 0.512 0.955 0.657 CB 1.733 68 residues pruned to eliminate duplicates Z: 69 57.686 2.277 0.951 0.468 0.956 0.559 CB 1.702 69 residues pruned to eliminate duplicates Z: 121 84.981 2.324 0.932 0.567 0.942 0.617 CB 1.720 121 residues pruned to eliminate duplicates Z: 66 61.128 2.341 0.924 0.499 0.954 0.677 CB 1.767 66 residues pruned to eliminate duplicates Z: 77 64.181 2.306 0.931 0.529 0.934 0.697 CB 1.719 77 residues pruned to eliminate duplicates Z: 75 54.651 2.284 0.894 0.492 0.905 0.541 CB 1.635 75 residues pruned to eliminate duplicates Z: 29 25.984 2.171 0.788 0.402 0.857 0.500 CB 1.636 29 residues pruned to eliminate duplicates Z: 68 61.946 2.303 1.079 0.494 0.910 0.642 CB 1.746 68 residues pruned to eliminate duplicates Z: 68 40.977 2.178 0.767 0.443 0.881 0.522 CB 1.567 68 residues pruned to eliminate duplicates Z: 61 64.822 2.345 1.029 0.528 0.950 0.617 CB 1.801 61 residues pruned to eliminate duplicates Z: 69 54.967 2.222 0.990 0.489 0.897 0.574 CB 1.698 69 residues pruned to eliminate duplicates Z: 48 44.472 2.276 0.936 0.500 0.872 0.553 CB 1.689 48 residues pruned to eliminate duplicates Z: 77 61.200 2.280 0.849 0.528 0.947 0.592 CB 1.710 77 residues pruned to eliminate duplicates Z: 48 44.925 2.261 1.016 0.436 0.936 0.596 CB 1.641 48 residues pruned to eliminate duplicates Z: 42 45.147 2.322 0.921 0.450 0.976 0.732 CB 1.705 42 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 77 B: 47 C: 77 D: 47 CC for partial structure against native data = 40.98 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.820, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.837, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.852, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.858, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.864, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.866, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.867, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.867, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1820 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 355 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 17.785 1.974 0.473 0.895 0.900 0.900 CA 1.540 B: 48 45.675 2.245 0.944 0.496 0.936 0.617 CB 1.638 C: 33 30.722 2.197 0.817 0.498 0.906 0.406 CB 1.504 D: 12 21.131 2.166 0.757 0.846 1.000 0.818 CB 1.244 12 residues pruned to eliminate duplicates E: 21 37.646 2.410 0.526 0.928 0.950 0.850 CA 1.687 F: 80 53.237 2.241 0.746 0.551 0.949 0.570 CB 1.534 59 residues pruned to eliminate duplicates G: 22 38.443 2.317 0.798 0.892 0.905 0.714 CB 1.599 22 residues pruned to eliminate duplicates H: 30 41.251 2.240 0.955 0.631 0.966 0.724 CB 1.602 I: 24 38.650 2.239 0.837 0.909 0.957 0.826 CA 1.454 J: 22 43.225 2.311 0.789 0.924 0.952 0.857 CA 1.682 22 residues pruned to eliminate duplicates K: 77 55.504 2.244 0.838 0.513 0.934 0.618 CB 1.631 31 residues pruned to eliminate duplicates L: 126 74.584 2.270 0.833 0.571 0.928 0.624 CB 1.613 121 residues pruned to eliminate duplicates M: 24 35.254 2.203 0.651 0.921 0.957 0.913 CA 1.486 24 residues pruned to eliminate duplicates N: 9 18.374 2.218 0.337 0.886 1.000 0.875 CB 1.581 9 residues pruned to eliminate duplicates O: 22 45.495 2.385 0.909 0.885 0.905 0.667 CA 1.740 24 residues pruned to eliminate duplicates P: 22 45.027 2.380 0.811 0.946 1.000 0.762 CA 1.577 24 residues pruned to eliminate duplicates Q: 22 46.617 2.334 0.949 0.946 0.952 0.381 CA 1.624 22 residues pruned to eliminate duplicates R: 77 53.956 2.253 0.777 0.522 0.947 0.684 CB 1.597 77 residues pruned to eliminate duplicates S: 10 17.606 2.018 0.716 0.878 0.889 0.556 CA 1.384 11 residues pruned to eliminate duplicates T: 24 25.322 2.264 0.785 0.419 0.826 0.522 CB 1.720 24 residues pruned to eliminate duplicates U: 48 49.304 2.270 0.954 0.494 0.957 0.638 CB 1.704 48 residues pruned to eliminate duplicates V: 9 18.143 2.275 0.218 0.856 1.000 0.625 CA 1.708 9 residues pruned to eliminate duplicates W: 18 17.538 2.051 0.802 0.825 0.882 0.647 CA 0.984 18 residues pruned to eliminate duplicates X: 21 55.130 2.431 1.097 0.938 0.950 0.650 CA 1.771 21 residues pruned to eliminate duplicates Y: 21 56.527 2.408 1.198 0.933 0.950 0.450 CB 1.755 21 residues pruned to eliminate duplicates Z: 23 45.708 2.321 0.961 0.885 1.000 0.864 CA 1.546 22 residues pruned to eliminate duplicates Z: 46 47.983 2.289 0.960 0.482 0.956 0.644 CB 1.699 46 residues pruned to eliminate duplicates Z: 30 31.014 2.156 0.839 0.398 0.897 0.552 CB 1.803 30 residues pruned to eliminate duplicates Z: 16 17.771 1.844 0.519 0.745 1.000 0.600 CB 1.316 13 residues pruned to eliminate duplicates Z: 23 33.334 2.240 0.489 0.886 1.000 0.864 CA 1.537 23 residues pruned to eliminate duplicates Z: 107 55.363 2.174 0.759 0.528 0.906 0.594 CB 1.510 107 residues pruned to eliminate duplicates Z: 16 24.875 2.151 0.752 0.526 1.000 0.533 CA 1.661 16 residues pruned to eliminate duplicates Z: 15 37.940 2.349 1.083 0.902 0.857 0.571 CB 1.724 15 residues pruned to eliminate duplicates Z: 22 34.776 2.336 0.780 0.918 0.810 0.524 CA 1.591 22 residues pruned to eliminate duplicates Z: 49 45.729 2.195 0.907 0.500 0.938 0.646 CA 1.682 48 residues pruned to eliminate duplicates Z: 22 55.807 2.374 1.224 0.919 0.952 0.619 CB 1.706 22 residues pruned to eliminate duplicates Z: 23 38.425 2.264 0.911 0.884 0.955 0.727 CA 1.433 23 residues pruned to eliminate duplicates Z: 19 53.002 2.442 1.167 0.937 0.944 0.611 CA 1.739 19 residues pruned to eliminate duplicates Z: 16 15.113 1.988 0.799 0.438 0.800 0.467 CB 1.455 16 residues pruned to eliminate duplicates Z: 52 51.665 2.338 0.897 0.611 0.902 0.412 CB 1.629 52 residues pruned to eliminate duplicates Z: 22 44.405 2.395 0.893 0.888 0.905 0.762 CA 1.702 22 residues pruned to eliminate duplicates Z: 9 17.978 2.216 0.295 0.876 1.000 0.750 CA 1.609 9 residues pruned to eliminate duplicates Z: 49 50.671 2.250 1.036 0.479 0.938 0.479 CA 1.740 49 residues pruned to eliminate duplicates Z: 22 42.745 2.324 0.633 0.936 1.000 0.762 CB 1.712 22 residues pruned to eliminate duplicates Z: 22 41.894 2.288 0.788 0.926 1.000 0.905 CA 1.567 22 residues pruned to eliminate duplicates Z: 14 19.220 2.258 0.278 0.911 1.000 0.846 CA 1.309 13 residues pruned to eliminate duplicates Z: 23 45.260 2.271 0.980 0.915 1.000 0.682 CA 1.516 23 residues pruned to eliminate duplicates Z: 128 85.860 2.302 0.950 0.558 0.945 0.606 CB 1.698 118 residues pruned to eliminate duplicates Z: 22 39.920 2.347 0.842 0.933 0.905 0.667 CA 1.554 22 residues pruned to eliminate duplicates Z: 48 45.254 2.307 0.906 0.490 0.872 0.617 CB 1.738 48 residues pruned to eliminate duplicates Z: 14 26.039 2.021 1.138 0.615 0.923 0.692 CA 1.624 14 residues pruned to eliminate duplicates Z: 22 40.334 2.365 0.653 0.940 0.952 0.857 CA 1.642 22 residues pruned to eliminate duplicates Z: 11 15.341 1.725 0.640 0.866 1.000 0.800 CA 1.255 11 residues pruned to eliminate duplicates Z: 14 21.106 1.916 0.660 0.733 1.000 0.615 CA 1.493 14 residues pruned to eliminate duplicates Z: 30 26.338 2.126 0.696 0.379 0.897 0.759 CB 1.721 30 residues pruned to eliminate duplicates Z: 22 35.988 2.325 0.667 0.899 0.905 0.714 CA 1.601 22 residues pruned to eliminate duplicates Z: 78 61.081 2.252 0.986 0.536 0.922 0.649 CB 1.629 78 residues pruned to eliminate duplicates Z: 22 34.691 2.275 0.657 0.943 0.952 0.905 CA 1.462 22 residues pruned to eliminate duplicates Z: 24 39.831 2.182 0.875 0.884 0.913 0.478 CA 1.607 24 residues pruned to eliminate duplicates Z: 23 22.270 2.166 0.749 0.413 0.955 0.545 CB 1.438 23 residues pruned to eliminate duplicates Z: 12 15.591 2.087 0.528 0.842 0.818 0.545 CB 1.343 12 residues pruned to eliminate duplicates Z: 9 18.776 2.230 0.524 0.809 0.875 0.750 CA 1.706 9 residues pruned to eliminate duplicates Z: 48 46.770 2.253 0.753 0.519 0.957 0.681 CB 1.771 48 residues pruned to eliminate duplicates Z: 23 29.615 2.224 0.417 0.942 0.955 0.864 CA 1.456 23 residues pruned to eliminate duplicates Z: 22 52.141 2.342 1.202 0.922 0.905 0.429 CB 1.715 22 residues pruned to eliminate duplicates Z: 85 61.231 2.278 0.809 0.582 0.964 0.560 CB 1.554 85 residues pruned to eliminate duplicates Z: 78 56.871 2.246 0.839 0.553 0.935 0.481 CB 1.594 51 residues pruned to eliminate duplicates Z: 50 58.876 2.375 0.945 0.630 0.939 0.551 CB 1.716 49 residues pruned to eliminate duplicates Z: 23 35.259 2.246 0.516 0.934 1.000 0.773 CA 1.540 23 residues pruned to eliminate duplicates Z: 39 46.619 2.275 0.988 0.604 0.921 0.605 CB 1.644 39 residues pruned to eliminate duplicates Z: 23 29.329 2.221 0.676 0.845 0.909 0.591 CA 1.373 23 residues pruned to eliminate duplicates Z: 22 41.931 2.327 0.789 0.932 0.952 0.952 CA 1.612 22 residues pruned to eliminate duplicates Z: 9 19.415 2.235 0.404 0.889 1.000 0.875 CB 1.575 9 residues pruned to eliminate duplicates Z: 10 12.986 2.075 0.250 0.855 1.000 0.667 CA 1.231 10 residues pruned to eliminate duplicates Z: 48 47.699 2.305 0.982 0.504 0.915 0.553 CB 1.659 48 residues pruned to eliminate duplicates Z: 22 32.240 2.222 0.998 0.554 0.905 0.571 CB 1.661 27 residues pruned to eliminate duplicates Z: 53 40.605 2.206 0.859 0.464 0.885 0.577 CB 1.610 53 residues pruned to eliminate duplicates Z: 22 42.718 2.293 0.818 0.931 0.952 0.619 CB 1.641 22 residues pruned to eliminate duplicates Z: 9 23.078 2.263 0.610 0.876 1.000 0.875 CA 1.628 9 residues pruned to eliminate duplicates Z: 56 43.262 2.257 0.753 0.535 0.909 0.655 CB 1.568 56 residues pruned to eliminate duplicates Z: 46 43.839 2.293 0.823 0.482 0.911 0.578 CA 1.748 46 residues pruned to eliminate duplicates Z: 13 18.317 1.750 0.663 0.838 0.917 0.917 CA 1.482 13 residues pruned to eliminate duplicates Z: 81 60.811 2.309 0.808 0.589 0.900 0.538 CB 1.662 81 residues pruned to eliminate duplicates Z: 113 71.845 2.267 0.906 0.562 0.929 0.536 CB 1.593 113 residues pruned to eliminate duplicates Z: 12 19.615 2.074 0.829 0.880 1.000 0.636 CB 1.130 12 residues pruned to eliminate duplicates Z: 18 11.839 1.938 0.588 0.352 0.765 0.353 CB 1.432 18 residues pruned to eliminate duplicates Z: 22 26.637 2.262 0.742 0.444 0.952 0.619 CB 1.641 22 residues pruned to eliminate duplicates Z: 22 29.736 2.244 0.409 0.928 1.000 0.762 CA 1.437 22 residues pruned to eliminate duplicates Z: 125 77.916 2.300 0.900 0.588 0.903 0.581 CB 1.630 127 residues pruned to eliminate duplicates Z: 11 14.375 1.749 0.452 0.871 1.000 0.600 CA 1.305 11 residues pruned to eliminate duplicates Z: 63 51.203 2.257 0.835 0.582 0.935 0.629 CB 1.551 63 residues pruned to eliminate duplicates Z: 20 28.360 2.262 0.989 0.484 0.947 0.632 CB 1.552 20 residues pruned to eliminate duplicates Z: 11 12.607 1.999 0.250 0.790 0.900 0.800 CA 1.374 11 residues pruned to eliminate duplicates Z: 33 32.319 2.170 0.871 0.451 0.938 0.625 CB 1.578 33 residues pruned to eliminate duplicates Z: 13 16.862 2.224 0.383 0.911 0.917 0.917 CA 1.224 13 residues pruned to eliminate duplicates Z: 69 61.347 2.286 1.000 0.568 0.912 0.603 CB 1.670 62 residues pruned to eliminate duplicates Z: 15 37.622 2.391 1.058 0.929 0.857 0.571 CB 1.668 15 residues pruned to eliminate duplicates Z: 53 53.828 2.323 0.938 0.593 0.962 0.481 CB 1.577 53 residues pruned to eliminate duplicates Z: 78 54.341 2.209 0.845 0.530 0.935 0.649 CB 1.578 76 residues pruned to eliminate duplicates Z: 15 16.174 1.796 0.767 0.841 0.929 0.857 CB 1.094 15 residues pruned to eliminate duplicates Z: 48 34.541 2.190 0.651 0.425 0.894 0.596 CB 1.685 50 residues pruned to eliminate duplicates Z: 77 60.541 2.277 0.865 0.555 0.934 0.618 CB 1.659 77 residues pruned to eliminate duplicates Z: 80 63.916 2.324 0.864 0.614 0.937 0.582 CB 1.590 80 residues pruned to eliminate duplicates Z: 15 28.820 2.361 0.764 0.875 0.929 0.500 CA 1.448 15 residues pruned to eliminate duplicates Z: 9 24.615 2.161 0.695 0.899 1.000 0.625 CB 1.698 9 residues pruned to eliminate duplicates Z: 38 33.114 2.183 0.812 0.526 0.946 0.703 CA 1.418 38 residues pruned to eliminate duplicates Z: 9 25.031 2.265 0.602 0.894 1.000 0.500 CA 1.749 9 residues pruned to eliminate duplicates Z: 6 4.353 1.742 0.553 0.441 0.800 0.400 CB 0.956 6 residues pruned to eliminate duplicates Z: 105 63.841 2.257 0.822 0.478 0.923 0.615 CB 1.685 105 residues pruned to eliminate duplicates Z: 67 57.862 2.280 0.796 0.655 0.955 0.561 CB 1.578 67 residues pruned to eliminate duplicates Z: 50 47.642 2.213 1.066 0.478 0.939 0.612 CB 1.622 50 residues pruned to eliminate duplicates Z: 64 42.536 2.205 0.713 0.548 0.905 0.540 CB 1.497 64 residues pruned to eliminate duplicates Z: 16 30.213 2.235 1.152 0.474 0.933 0.733 CB 1.786 16 residues pruned to eliminate duplicates Z: 31 36.903 2.273 0.937 0.614 0.933 0.533 CB 1.471 31 residues pruned to eliminate duplicates Z: 7 8.492 1.923 -0.018 0.720 1.000 0.833 CB 1.506 Z: 13 7.378 1.689 -0.140 0.640 1.000 0.750 CB 1.285 Z: 11 24.636 1.991 0.722 0.921 1.000 0.900 CB 1.599 11 residues pruned to eliminate duplicates Z: 9 5.761 1.725 0.890 0.386 0.625 0.500 O 1.128 Z: 21 34.891 2.354 0.502 0.943 1.000 1.000 CA 1.530 21 residues pruned to eliminate duplicates Z: 7 13.753 2.151 0.832 0.749 0.833 0.667 N 1.369 Z: 42 36.905 2.183 0.832 0.410 0.927 0.512 CA 1.710 42 residues pruned to eliminate duplicates Z: 13 17.258 2.061 0.569 0.659 0.833 0.667 CA 1.595 13 residues pruned to eliminate duplicates Z: 21 30.624 2.269 0.970 0.526 0.900 0.650 CB 1.659 21 residues pruned to eliminate duplicates Z: 56 52.060 2.292 0.783 0.576 0.945 0.655 CB 1.688 56 residues pruned to eliminate duplicates Z: 22 36.311 2.246 1.001 0.918 0.857 0.238 CB 1.450 22 residues pruned to eliminate duplicates Z: 16 31.577 2.318 0.765 0.912 1.000 0.733 CA 1.412 16 residues pruned to eliminate duplicates Z: 32 27.872 2.179 0.828 0.469 0.935 0.581 CB 1.386 32 residues pruned to eliminate duplicates Z: 51 52.638 2.317 0.825 0.625 0.940 0.520 CB 1.664 51 residues pruned to eliminate duplicates Z: 13 21.432 1.986 0.938 0.891 1.000 0.750 CB 1.156 13 residues pruned to eliminate duplicates Z: 15 11.397 1.846 0.269 0.452 0.929 0.429 N 1.471 Z: 10 3.562 1.795 0.222 0.257 0.667 0.222 CA 1.073 8 residues pruned to eliminate duplicates Z: 9 25.999 2.240 0.984 0.899 1.000 0.750 CB 1.478 9 residues pruned to eliminate duplicates Z: 7 6.821 1.893 -0.032 0.822 1.000 0.833 CB 1.150 Z: 10 6.394 1.807 0.070 0.488 0.889 0.444 CB 1.256 Z: 20 31.184 2.321 0.938 0.518 0.947 0.632 CA 1.649 20 residues pruned to eliminate duplicates Z: 38 38.091 2.160 0.991 0.459 0.946 0.676 CB 1.605 38 residues pruned to eliminate duplicates Z: 39 49.637 2.324 0.975 0.677 0.921 0.447 CA 1.619 39 residues pruned to eliminate duplicates Z: 17 19.902 2.106 0.768 0.414 0.875 0.625 CB 1.672 17 residues pruned to eliminate duplicates Z: 22 18.359 2.098 0.525 0.372 0.952 0.667 CB 1.508 22 residues pruned to eliminate duplicates Z: 9 7.828 1.956 0.595 0.509 0.750 0.625 N 1.172 8 residues pruned to eliminate duplicates Z: 6 6.039 1.622 0.102 0.700 1.000 0.400 CB 1.259 6 residues pruned to eliminate duplicates Z: 17 23.725 2.255 0.871 0.499 0.875 0.625 CB 1.608 17 residues pruned to eliminate duplicates Z: 11 7.065 1.934 0.036 0.585 1.000 0.800 CB 1.028 Z: 13 21.206 1.987 0.771 0.833 0.917 0.500 CB 1.423 13 residues pruned to eliminate duplicates Z: 46 49.493 2.133 0.926 0.657 0.889 0.489 CB 1.748 38 residues pruned to eliminate duplicates Z: 26 22.193 2.075 0.721 0.436 0.840 0.560 CB 1.581 26 residues pruned to eliminate duplicates Z: 18 10.560 1.999 0.429 0.356 0.765 0.412 CB 1.371 18 residues pruned to eliminate duplicates Z: 6 5.409 1.289 0.737 0.777 0.800 0.800 CA 1.057 Z: 6 10.176 1.586 0.696 0.833 1.000 0.600 CA 1.269 6 residues pruned to eliminate duplicates Z: 8 11.443 2.115 0.210 0.860 0.857 0.857 CA 1.450 8 residues pruned to eliminate duplicates Z: 57 46.636 2.236 0.835 0.499 0.911 0.625 CB 1.669 57 residues pruned to eliminate duplicates Z: 21 37.640 2.179 0.992 0.901 0.900 0.350 CA 1.539 21 residues pruned to eliminate duplicates Z: 126 79.549 2.285 0.898 0.574 0.944 0.664 CB 1.617 136 residues pruned to eliminate duplicates Z: 59 58.423 2.284 0.926 0.583 0.983 0.741 CB 1.638 59 residues pruned to eliminate duplicates Z: 12 22.872 2.103 1.013 0.867 0.909 0.636 CB 1.311 12 residues pruned to eliminate duplicates Z: 19 24.176 2.270 0.561 0.455 1.000 0.556 CB 1.683 19 residues pruned to eliminate duplicates Z: 9 10.423 1.892 0.607 0.585 0.750 0.500 CB 1.489 9 residues pruned to eliminate duplicates Z: 9 3.684 1.865 0.131 0.586 0.625 0.375 CB 0.910 9 residues pruned to eliminate duplicates Z: 15 16.910 2.037 0.730 0.380 0.929 0.571 CA 1.569 14 residues pruned to eliminate duplicates Z: 59 51.332 2.288 0.927 0.505 0.897 0.672 CB 1.696 59 residues pruned to eliminate duplicates Z: 81 59.714 2.242 0.818 0.598 0.938 0.562 CB 1.591 81 residues pruned to eliminate duplicates Z: 105 55.509 2.170 0.918 0.457 0.904 0.596 CB 1.513 105 residues pruned to eliminate duplicates Z: 40 38.925 2.262 0.806 0.532 0.897 0.513 CA 1.649 40 residues pruned to eliminate duplicates Z: 10 17.188 1.957 0.746 0.879 1.000 0.778 CA 1.216 10 residues pruned to eliminate duplicates Z: 38 30.145 2.199 0.615 0.439 0.946 0.703 CB 1.571 38 residues pruned to eliminate duplicates Z: 23 31.354 2.249 0.532 0.941 1.000 0.818 CA 1.347 23 residues pruned to eliminate duplicates Z: 43 49.767 2.301 0.891 0.625 0.952 0.500 CA 1.648 43 residues pruned to eliminate duplicates Z: 84 52.767 2.222 0.832 0.551 0.892 0.518 CB 1.518 84 residues pruned to eliminate duplicates Z: 79 44.257 2.188 0.746 0.470 0.846 0.321 CB 1.598 79 residues pruned to eliminate duplicates Z: 13 9.882 1.982 0.830 0.393 0.750 0.583 CB 1.174 9 residues pruned to eliminate duplicates Z: 15 3.864 1.453 0.188 0.351 0.786 0.357 CB 0.894 Z: 10 8.009 1.876 0.001 0.477 0.889 0.333 N 1.637 10 residues pruned to eliminate duplicates Z: 60 45.360 2.237 0.799 0.523 0.915 0.678 CB 1.567 60 residues pruned to eliminate duplicates Z: 12 19.631 1.931 0.996 0.859 1.000 0.636 CB 1.130 12 residues pruned to eliminate duplicates Z: 11 13.053 1.882 0.848 0.565 0.900 0.400 CB 1.239 12 residues pruned to eliminate duplicates Z: 125 83.344 2.319 0.928 0.562 0.927 0.581 CB 1.699 125 residues pruned to eliminate duplicates Z: 11 9.806 1.815 1.004 0.427 0.700 0.500 CB 1.314 9 residues pruned to eliminate duplicates Z: 12 20.796 1.974 0.693 0.848 1.000 0.727 CB 1.392 12 residues pruned to eliminate duplicates Z: 14 20.214 2.157 0.999 0.625 0.692 0.692 CB 1.669 14 residues pruned to eliminate duplicates Z: 6 2.437 1.537 0.337 0.372 0.600 0.400 CA 1.014 6 residues pruned to eliminate duplicates Z: 19 20.993 2.129 0.450 0.471 1.000 0.556 CB 1.651 19 residues pruned to eliminate duplicates Z: 9 4.658 1.679 0.130 0.293 0.875 0.500 CB 1.251 5 residues pruned to eliminate duplicates Z: 13 13.662 1.955 0.394 0.845 0.750 0.417 CB 1.434 13 residues pruned to eliminate duplicates Z: 10 16.188 2.077 0.763 0.837 0.889 0.556 CA 1.240 10 residues pruned to eliminate duplicates Z: 9 14.660 2.038 0.347 0.888 0.875 0.875 CA 1.554 9 residues pruned to eliminate duplicates Z: 23 31.949 2.242 0.674 0.916 0.955 0.864 CA 1.343 23 residues pruned to eliminate duplicates Z: 35 31.199 2.197 0.725 0.444 0.912 0.647 CB 1.640 35 residues pruned to eliminate duplicates Z: 8 3.491 1.819 -0.033 0.498 0.857 0.429 CB 0.877 8 residues pruned to eliminate duplicates Z: 78 56.518 2.232 0.873 0.539 0.935 0.636 CB 1.585 78 residues pruned to eliminate duplicates Z: 14 27.947 2.268 1.181 0.530 0.923 0.769 CB 1.649 14 residues pruned to eliminate duplicates Z: 10 8.612 1.942 -0.079 0.630 1.000 0.444 CB 1.421 Z: 10 16.794 2.067 1.509 0.615 0.778 0.778 CB 1.245 10 residues pruned to eliminate duplicates Z: 63 44.861 2.241 0.712 0.586 0.871 0.419 CB 1.570 63 residues pruned to eliminate duplicates Z: 14 12.873 2.089 0.488 0.409 1.000 0.538 CB 1.264 14 residues pruned to eliminate duplicates Z: 27 22.393 2.088 0.710 0.444 0.846 0.577 CB 1.540 27 residues pruned to eliminate duplicates Z: 126 75.935 2.256 0.885 0.571 0.928 0.528 CB 1.608 126 residues pruned to eliminate duplicates Z: 8 10.583 2.107 -0.059 0.717 1.000 0.714 C 1.656 12 residues pruned to eliminate duplicates Z: 41 29.207 2.050 0.733 0.471 0.900 0.550 CB 1.488 41 residues pruned to eliminate duplicates Z: 12 21.268 1.951 1.064 0.642 0.818 0.727 CB 1.704 12 residues pruned to eliminate duplicates Z: 13 11.665 1.908 0.415 0.506 0.833 0.667 N 1.487 13 residues pruned to eliminate duplicates Z: 8 9.353 2.119 -0.223 0.668 1.000 0.571 CB 1.838 8 residues pruned to eliminate duplicates Z: 10 11.027 1.960 0.076 0.675 0.889 0.667 CB 1.669 10 residues pruned to eliminate duplicates Z: 12 11.818 1.794 0.442 0.589 1.000 0.455 CB 1.264 10 residues pruned to eliminate duplicates Z: 13 23.843 1.888 1.016 0.800 1.000 0.750 CB 1.391 13 residues pruned to eliminate duplicates Z: 14 25.224 1.864 1.037 0.905 1.000 0.462 CB 1.311 14 residues pruned to eliminate duplicates Z: 7 3.909 1.723 0.874 0.249 0.667 0.333 CB 0.990 Z: 97 62.477 2.199 0.885 0.562 0.927 0.542 CB 1.562 97 residues pruned to eliminate duplicates Z: 12 16.198 1.907 0.472 0.850 1.000 0.818 CB 1.289 12 residues pruned to eliminate duplicates Z: 34 29.700 2.158 0.824 0.551 0.879 0.636 CB 1.423 34 residues pruned to eliminate duplicates Z: 8 2.312 1.905 0.260 0.301 0.571 0.429 CB 0.796 8 residues pruned to eliminate duplicates Z: 20 33.145 2.246 0.860 0.904 1.000 0.947 CA 1.297 20 residues pruned to eliminate duplicates Z: 10 8.073 2.002 -0.157 0.526 1.000 0.556 N 1.554 10 residues pruned to eliminate duplicates Z: 13 19.610 1.937 0.698 0.786 0.917 0.583 CB 1.460 13 residues pruned to eliminate duplicates Z: 44 45.811 2.239 0.824 0.643 0.884 0.488 CB 1.694 44 residues pruned to eliminate duplicates Z: 12 5.748 1.760 0.684 0.264 0.727 0.455 CB 1.052 12 residues pruned to eliminate duplicates Z: 6 4.419 1.984 -0.324 0.588 1.000 0.800 CB 1.355 Z: 13 26.543 2.308 0.922 0.556 0.917 0.750 CB 1.785 13 residues pruned to eliminate duplicates Z: 40 45.389 2.283 0.813 0.657 0.897 0.538 CA 1.692 40 residues pruned to eliminate duplicates Z: 17 13.513 1.882 0.224 0.585 0.938 0.625 CB 1.441 27 residues pruned to eliminate duplicates Z: 9 11.849 2.147 0.051 0.596 1.000 0.625 N 1.694 10 residues pruned to eliminate duplicates Z: 12 10.713 1.843 0.709 0.562 0.818 0.727 N 1.180 12 residues pruned to eliminate duplicates Z: 57 47.385 2.230 0.811 0.589 0.893 0.625 CA 1.612 57 residues pruned to eliminate duplicates Z: 6 4.554 1.273 0.275 0.837 1.000 0.800 CA 0.939 6 residues pruned to eliminate duplicates Z: 77 57.387 2.268 0.879 0.509 0.908 0.618 CB 1.686 77 residues pruned to eliminate duplicates Z: 54 42.838 2.253 0.819 0.468 0.887 0.547 CB 1.673 54 residues pruned to eliminate duplicates Z: 30 37.351 2.285 0.890 0.624 0.966 0.621 CB 1.480 30 residues pruned to eliminate duplicates Z: 17 26.743 2.316 0.742 0.812 0.938 0.750 CA 1.347 17 residues pruned to eliminate duplicates Z: 12 11.850 1.869 0.495 0.804 1.000 0.818 CB 0.980 12 residues pruned to eliminate duplicates Z: 9 5.937 1.807 -0.229 0.725 0.875 0.875 O 1.406 9 residues pruned to eliminate duplicates Z: 12 19.242 1.905 1.088 0.609 0.909 0.636 CA 1.447 12 residues pruned to eliminate duplicates Z: 33 27.160 2.120 0.657 0.407 0.906 0.531 CB 1.661 33 residues pruned to eliminate duplicates Z: 43 41.134 2.184 0.877 0.572 0.905 0.667 CB 1.596 43 residues pruned to eliminate duplicates Z: 32 29.952 2.207 0.588 0.488 0.968 0.613 CB 1.606 32 residues pruned to eliminate duplicates Z: 16 22.425 2.132 0.637 0.915 1.000 0.600 CA 1.173 16 residues pruned to eliminate duplicates Z: 79 51.715 2.255 0.667 0.599 0.872 0.538 CB 1.626 79 residues pruned to eliminate duplicates Z: 7 4.132 1.592 0.160 0.829 1.000 1.000 CB 0.687 Z: 46 55.481 2.315 1.055 0.501 0.978 0.578 CA 1.775 46 residues pruned to eliminate duplicates Z: 12 6.748 1.681 0.080 0.551 0.909 0.545 C 1.173 Z: 14 17.383 1.781 0.602 0.836 1.000 0.923 CA 1.266 14 residues pruned to eliminate duplicates Z: 9 3.704 1.542 0.223 0.429 0.750 0.375 CB 0.997 Z: 82 64.411 2.286 0.872 0.611 0.938 0.605 CB 1.604 80 residues pruned to eliminate duplicates Z: 8 4.664 1.586 0.196 0.423 0.857 0.571 N 1.174 Z: 7 4.995 1.568 0.285 0.621 0.833 0.667 CB 1.083 Z: 6 5.326 1.507 0.722 0.812 1.000 0.800 CA 0.700 Z: 103 73.169 2.289 0.881 0.521 0.971 0.667 CB 1.699 103 residues pruned to eliminate duplicates Z: 41 49.506 2.301 0.924 0.654 0.900 0.450 CB 1.702 41 residues pruned to eliminate duplicates Z: 8 3.085 1.654 0.533 0.339 0.571 0.571 CB 0.958 7 residues pruned to eliminate duplicates Z: 122 82.081 2.281 0.947 0.567 0.942 0.595 CB 1.672 129 residues pruned to eliminate duplicates Z: 7 5.861 1.794 0.477 0.647 0.833 0.833 CB 0.945 Z: 7 2.601 1.823 -0.219 0.397 1.000 0.833 CB 0.832 Z: 82 53.993 2.220 0.796 0.582 0.926 0.617 CB 1.503 82 residues pruned to eliminate duplicates Z: 6 8.443 2.058 -0.069 0.803 1.000 1.000 CB 1.513 Z: 16 16.545 2.117 0.564 0.447 0.933 0.333 CA 1.459 16 residues pruned to eliminate duplicates Z: 15 24.123 2.177 0.980 0.421 0.929 0.571 CA 1.749 15 residues pruned to eliminate duplicates Z: 6 2.710 1.542 0.355 0.313 1.000 0.400 CB 0.713 Z: 48 33.972 2.116 0.646 0.491 0.915 0.617 CB 1.570 48 residues pruned to eliminate duplicates Z: 8 3.553 1.493 0.124 0.388 0.857 0.571 O 1.050 8 residues pruned to eliminate duplicates Z: 7 5.167 2.032 -0.124 0.607 1.000 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 33 32.366 2.196 0.700 0.564 0.969 0.750 CB 1.486 33 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.927 1.776 0.405 0.373 1.000 0.667 CA 1.111 7 residues pruned to eliminate duplicates Z: 83 67.179 2.301 0.987 0.588 0.939 0.573 CB 1.589 84 residues pruned to eliminate duplicates Z: 13 18.019 2.101 0.619 0.818 0.917 0.667 CB 1.266 13 residues pruned to eliminate duplicates Z: 60 46.115 2.262 0.889 0.494 0.898 0.593 CB 1.575 60 residues pruned to eliminate duplicates Z: 93 71.652 2.285 1.009 0.572 0.946 0.435 CB 1.605 93 residues pruned to eliminate duplicates Z: 33 35.831 2.201 1.019 0.549 0.906 0.531 CB 1.499 33 residues pruned to eliminate duplicates Z: 34 31.832 2.178 0.913 0.517 0.909 0.424 CB 1.438 34 residues pruned to eliminate duplicates Z: 13 18.911 2.090 1.012 0.749 0.917 0.333 CB 1.134 13 residues pruned to eliminate duplicates Z: 75 61.435 2.285 0.949 0.535 0.932 0.581 CB 1.662 76 residues pruned to eliminate duplicates Z: 13 18.983 1.971 0.744 0.746 1.000 0.333 CB 1.280 13 residues pruned to eliminate duplicates Z: 12 19.377 2.169 1.029 0.804 0.818 0.455 CB 1.245 12 residues pruned to eliminate duplicates Z: 33 28.869 2.186 0.866 0.503 0.875 0.562 CB 1.425 33 residues pruned to eliminate duplicates Z: 32 34.271 2.265 0.834 0.572 0.935 0.548 CB 1.477 32 residues pruned to eliminate duplicates Z: 84 59.891 2.270 0.820 0.563 0.952 0.578 CB 1.573 84 residues pruned to eliminate duplicates Z: 41 30.600 2.126 0.705 0.513 0.925 0.700 CB 1.424 41 residues pruned to eliminate duplicates Z: 39 30.189 2.211 0.770 0.510 0.921 0.684 CB 1.346 39 residues pruned to eliminate duplicates Z: 32 32.928 2.245 0.737 0.584 0.935 0.645 CB 1.496 32 residues pruned to eliminate duplicates Z: 30 33.623 2.285 0.744 0.617 0.931 0.655 CB 1.506 30 residues pruned to eliminate duplicates Z: 59 49.567 2.243 0.832 0.521 0.966 0.621 CB 1.607 59 residues pruned to eliminate duplicates Z: 82 67.573 2.322 0.867 0.606 0.963 0.617 CB 1.626 82 residues pruned to eliminate duplicates Z: 81 58.987 2.268 0.883 0.570 0.900 0.463 CB 1.604 81 residues pruned to eliminate duplicates Z: 22 24.288 2.264 0.781 0.446 0.905 0.667 CB 1.534 22 residues pruned to eliminate duplicates Z: 68 52.248 2.244 0.837 0.493 0.940 0.567 CB 1.659 68 residues pruned to eliminate duplicates Z: 7 3.918 1.656 1.049 0.083 0.667 0.333 CB 1.212 7 residues pruned to eliminate duplicates Z: 33 33.011 2.168 0.895 0.573 0.969 0.562 CB 1.366 33 residues pruned to eliminate duplicates Z: 74 44.250 2.182 0.678 0.488 0.932 0.644 CB 1.536 74 residues pruned to eliminate duplicates Z: 82 68.647 2.339 0.915 0.624 0.926 0.617 CB 1.636 82 residues pruned to eliminate duplicates Z: 55 44.418 2.250 0.723 0.534 0.963 0.630 CB 1.566 55 residues pruned to eliminate duplicates Z: 26 23.208 2.114 0.855 0.429 0.920 0.560 CB 1.386 26 residues pruned to eliminate duplicates Z: 77 57.390 2.276 0.793 0.565 0.921 0.566 CB 1.644 77 residues pruned to eliminate duplicates Z: 81 60.396 2.291 0.776 0.597 0.938 0.675 CB 1.614 81 residues pruned to eliminate duplicates Z: 80 59.142 2.321 0.704 0.585 0.937 0.684 CB 1.655 80 residues pruned to eliminate duplicates Z: 82 60.867 2.289 0.835 0.570 0.938 0.543 CB 1.603 82 residues pruned to eliminate duplicates Z: 51 50.993 2.308 0.794 0.604 0.940 0.640 CA 1.679 51 residues pruned to eliminate duplicates Z: 50 54.292 2.360 0.826 0.633 0.939 0.571 CB 1.693 50 residues pruned to eliminate duplicates Z: 52 47.167 2.331 0.721 0.595 0.922 0.647 CB 1.632 52 residues pruned to eliminate duplicates Z: 80 57.856 2.309 0.694 0.588 0.949 0.646 CB 1.611 80 residues pruned to eliminate duplicates Z: 84 67.005 2.275 0.916 0.601 0.952 0.614 CB 1.610 82 residues pruned to eliminate duplicates Z: 21 51.775 2.431 0.963 0.937 0.950 0.600 CB 1.777 21 residues pruned to eliminate duplicates Z: 50 51.715 2.371 0.786 0.626 0.898 0.469 CB 1.726 53 residues pruned to eliminate duplicates Z: 21 35.019 2.231 0.895 0.879 0.900 0.400 CA 1.492 21 residues pruned to eliminate duplicates Z: 46 49.216 2.223 0.840 0.661 0.911 0.356 CB 1.696 46 residues pruned to eliminate duplicates Z: 127 76.512 2.275 0.835 0.552 0.952 0.540 CB 1.630 127 residues pruned to eliminate duplicates Z: 74 53.747 2.249 0.860 0.555 0.932 0.548 CB 1.531 74 residues pruned to eliminate duplicates Z: 82 63.356 2.285 0.912 0.588 0.938 0.568 CB 1.578 82 residues pruned to eliminate duplicates Z: 22 54.573 2.401 1.139 0.918 0.952 0.619 CA 1.717 22 residues pruned to eliminate duplicates Z: 52 50.161 2.338 0.828 0.616 0.902 0.451 CB 1.633 52 residues pruned to eliminate duplicates Z: 111 75.064 2.266 0.957 0.580 0.936 0.573 CB 1.595 126 residues pruned to eliminate duplicates Z: 24 40.171 2.227 0.995 0.845 0.870 0.348 CA 1.612 24 residues pruned to eliminate duplicates Z: 48 55.387 2.398 0.881 0.643 0.915 0.447 CB 1.713 48 residues pruned to eliminate duplicates Z: 49 52.667 2.354 0.874 0.629 0.938 0.375 CB 1.628 49 residues pruned to eliminate duplicates Z: 48 57.166 2.372 0.943 0.615 0.957 0.489 CB 1.696 48 residues pruned to eliminate duplicates Z: 54 53.256 2.301 0.890 0.590 0.943 0.547 CB 1.635 54 residues pruned to eliminate duplicates Z: 50 57.201 2.348 0.980 0.621 0.959 0.429 CB 1.634 50 residues pruned to eliminate duplicates Z: 49 58.354 2.351 1.000 0.624 0.958 0.583 CB 1.663 49 residues pruned to eliminate duplicates Z: 51 51.971 2.296 0.893 0.614 0.940 0.560 CB 1.615 51 residues pruned to eliminate duplicates Z: 59 43.820 2.243 0.804 0.500 0.948 0.569 CB 1.499 59 residues pruned to eliminate duplicates Z: 28 24.352 2.201 0.583 0.428 0.889 0.556 CB 1.631 28 residues pruned to eliminate duplicates Z: 52 46.577 2.317 0.834 0.607 0.863 0.510 CB 1.607 52 residues pruned to eliminate duplicates Z: 44 44.977 2.300 0.864 0.597 0.860 0.512 CB 1.695 44 residues pruned to eliminate duplicates Z: 51 52.973 2.327 0.870 0.599 0.940 0.440 CB 1.666 51 residues pruned to eliminate duplicates Z: 52 53.609 2.323 0.832 0.619 0.961 0.510 CA 1.641 52 residues pruned to eliminate duplicates Z: 54 45.053 2.253 0.821 0.583 0.887 0.340 CB 1.572 54 residues pruned to eliminate duplicates Z: 51 55.923 2.339 0.952 0.593 0.960 0.460 CB 1.651 51 residues pruned to eliminate duplicates Z: 28 26.109 2.254 0.567 0.427 0.926 0.519 CB 1.657 28 residues pruned to eliminate duplicates Z: 50 54.748 2.357 0.848 0.625 0.939 0.531 CA 1.700 50 residues pruned to eliminate duplicates Z: 98 65.201 2.271 0.796 0.547 0.948 0.619 CB 1.635 98 residues pruned to eliminate duplicates Z: 42 28.702 2.062 0.656 0.518 0.927 0.585 CB 1.392 42 residues pruned to eliminate duplicates Z: 49 53.777 2.359 0.872 0.625 0.938 0.521 CB 1.666 49 residues pruned to eliminate duplicates Z: 76 50.459 2.223 0.813 0.522 0.907 0.547 CB 1.560 76 residues pruned to eliminate duplicates Z: 50 55.414 2.365 0.889 0.621 0.959 0.551 CB 1.647 50 residues pruned to eliminate duplicates Z: 51 44.390 2.266 0.877 0.555 0.880 0.560 CB 1.590 51 residues pruned to eliminate duplicates Z: 70 48.273 2.241 0.758 0.496 0.928 0.638 CB 1.597 70 residues pruned to eliminate duplicates Z: 15 24.754 2.147 0.954 0.581 0.929 0.500 CA 1.571 15 residues pruned to eliminate duplicates Z: 15 23.165 2.029 1.025 0.532 0.929 0.500 CA 1.573 15 residues pruned to eliminate duplicates Z: 68 48.071 2.249 0.755 0.472 0.925 0.522 CB 1.654 68 residues pruned to eliminate duplicates Z: 93 70.818 2.293 0.926 0.603 0.946 0.641 CB 1.603 93 residues pruned to eliminate duplicates Z: 35 32.618 2.124 0.792 0.474 0.941 0.647 CB 1.603 35 residues pruned to eliminate duplicates Z: 112 67.751 2.260 0.889 0.547 0.964 0.523 CB 1.492 112 residues pruned to eliminate duplicates Z: 12 24.417 2.203 1.153 0.600 1.000 0.545 CA 1.412 12 residues pruned to eliminate duplicates Z: 47 37.515 2.209 0.825 0.435 0.870 0.565 CB 1.687 47 residues pruned to eliminate duplicates Z: 6 4.401 1.249 0.927 0.263 1.000 0.400 CA 1.071 6 residues pruned to eliminate duplicates Z: 23 20.070 2.174 0.481 0.399 1.000 0.591 CB 1.479 23 residues pruned to eliminate duplicates Z: 62 49.855 2.248 0.781 0.571 0.984 0.607 CB 1.514 62 residues pruned to eliminate duplicates Z: 106 60.624 2.230 0.730 0.505 0.952 0.629 CB 1.603 106 residues pruned to eliminate duplicates Z: 106 75.233 2.323 0.883 0.588 0.933 0.629 CB 1.652 106 residues pruned to eliminate duplicates Z: 126 73.599 2.258 0.870 0.533 0.952 0.568 CB 1.585 126 residues pruned to eliminate duplicates Z: 49 42.214 2.228 0.825 0.441 0.958 0.604 CB 1.662 49 residues pruned to eliminate duplicates Z: 46 51.884 2.302 0.933 0.510 0.978 0.711 CB 1.760 46 residues pruned to eliminate duplicates Z: 7 6.464 1.677 0.519 0.506 0.833 0.500 C 1.236 7 residues pruned to eliminate duplicates Z: 31 26.755 2.113 0.702 0.437 0.900 0.600 CB 1.611 31 residues pruned to eliminate duplicates Z: 28 22.469 2.088 0.580 0.440 0.926 0.593 CB 1.505 28 residues pruned to eliminate duplicates Z: 33 39.574 2.249 0.873 0.501 0.969 0.688 CB 1.713 33 residues pruned to eliminate duplicates Z: 47 42.991 2.217 0.861 0.463 0.935 0.674 CB 1.707 47 residues pruned to eliminate duplicates Z: 29 36.982 2.275 0.897 0.507 0.929 0.679 CB 1.732 29 residues pruned to eliminate duplicates Z: 6 6.237 2.012 0.410 0.498 1.000 0.600 CB 0.985 6 residues pruned to eliminate duplicates Z: 29 31.062 2.221 0.752 0.417 0.929 0.571 CB 1.773 29 residues pruned to eliminate duplicates Z: 6 4.860 1.892 0.344 0.283 0.800 0.400 CA 1.365 6 residues pruned to eliminate duplicates Z: 41 35.900 2.181 0.862 0.414 0.900 0.600 CB 1.698 41 residues pruned to eliminate duplicates Z: 31 27.725 2.176 0.731 0.402 0.867 0.467 CA 1.718 31 residues pruned to eliminate duplicates Z: 71 53.421 2.239 0.890 0.543 0.914 0.629 CB 1.582 71 residues pruned to eliminate duplicates Z: 17 21.718 2.208 0.646 0.445 0.875 0.750 CA 1.806 17 residues pruned to eliminate duplicates Z: 16 22.742 2.272 0.871 0.381 0.800 0.600 CB 1.959 15 residues pruned to eliminate duplicates Z: 6 11.154 1.707 1.511 0.448 1.000 0.600 C 1.227 6 residues pruned to eliminate duplicates Z: 124 60.564 2.231 0.807 0.471 0.894 0.553 CB 1.559 124 residues pruned to eliminate duplicates Z: 32 32.069 2.175 0.789 0.440 0.903 0.677 CB 1.744 33 residues pruned to eliminate duplicates Z: 6 3.557 1.892 0.112 0.391 0.800 0.600 CA 1.060 6 residues pruned to eliminate duplicates Z: 29 34.237 2.221 1.017 0.445 0.893 0.750 CB 1.713 29 residues pruned to eliminate duplicates Z: 8 5.047 1.820 0.704 0.498 0.714 0.571 CA 0.863 8 residues pruned to eliminate duplicates Z: 56 49.354 2.281 0.957 0.531 0.909 0.636 CB 1.591 56 residues pruned to eliminate duplicates Z: 33 36.747 2.243 0.849 0.588 0.906 0.719 CB 1.589 33 residues pruned to eliminate duplicates Z: 91 79.589 2.344 0.930 0.618 0.967 0.600 CB 1.715 91 residues pruned to eliminate duplicates Z: 80 66.491 2.331 0.821 0.609 0.962 0.620 CA 1.652 80 residues pruned to eliminate duplicates Z: 32 38.958 2.256 0.897 0.625 0.903 0.710 CB 1.610 32 residues pruned to eliminate duplicates Z: 93 73.809 2.298 0.866 0.612 0.978 0.565 CB 1.649 43 residues pruned to eliminate duplicates Z: 7 3.989 1.449 0.935 0.204 0.833 0.500 CB 0.990 Z: 6 9.947 1.997 1.079 0.362 1.000 1.000 CA 1.244 7 residues pruned to eliminate duplicates Z: 6 8.605 1.852 1.338 0.352 0.800 0.600 CA 1.304 6 residues pruned to eliminate duplicates Z: 34 33.124 2.161 0.777 0.567 0.939 0.606 CB 1.498 40 residues pruned to eliminate duplicates Z: 71 57.939 2.332 0.787 0.575 0.943 0.614 CA 1.639 71 residues pruned to eliminate duplicates Z: 76 56.446 2.295 0.789 0.546 0.947 0.600 CA 1.604 76 residues pruned to eliminate duplicates Z: 78 59.597 2.296 0.728 0.610 0.922 0.610 CA 1.674 78 residues pruned to eliminate duplicates Z: 78 59.512 2.307 0.716 0.593 0.935 0.610 CA 1.676 78 residues pruned to eliminate duplicates Z: 50 44.943 2.339 0.553 0.625 0.980 0.531 CA 1.604 50 residues pruned to eliminate duplicates Z: 46 47.917 2.318 0.767 0.670 0.889 0.622 CA 1.676 46 residues pruned to eliminate duplicates Z: 79 57.940 2.286 0.693 0.578 0.974 0.590 CA 1.615 79 residues pruned to eliminate duplicates Z: 54 45.851 2.261 0.769 0.593 0.925 0.642 CA 1.558 54 residues pruned to eliminate duplicates Z: 92 60.373 2.290 0.723 0.576 0.912 0.582 CA 1.635 92 residues pruned to eliminate duplicates Z: 52 50.673 2.253 0.790 0.590 0.980 0.529 CA 1.646 46 residues pruned to eliminate duplicates Z: 23 36.989 2.245 0.749 0.885 0.955 0.591 CA 1.519 23 residues pruned to eliminate duplicates Z: 95 71.724 2.285 0.967 0.588 0.915 0.564 CA 1.652 95 residues pruned to eliminate duplicates Z: 20 33.411 2.268 0.895 0.697 0.947 0.316 CB 1.572 20 residues pruned to eliminate duplicates Z: 53 50.433 2.319 0.725 0.593 0.962 0.558 CB 1.663 53 residues pruned to eliminate duplicates Z: 41 43.618 2.325 0.709 0.664 0.950 0.500 CA 1.569 41 residues pruned to eliminate duplicates Z: 49 57.350 2.394 0.913 0.632 0.938 0.521 CB 1.704 49 residues pruned to eliminate duplicates Z: 78 61.125 2.281 0.894 0.576 0.948 0.429 CB 1.582 78 residues pruned to eliminate duplicates Z: 54 50.210 2.294 0.796 0.601 0.925 0.377 CB 1.645 54 residues pruned to eliminate duplicates Z: 109 74.767 2.282 0.904 0.559 0.935 0.574 CB 1.672 109 residues pruned to eliminate duplicates Z: 48 52.223 2.298 0.890 0.617 0.979 0.426 CA 1.605 53 residues pruned to eliminate duplicates Z: 23 43.056 2.271 1.030 0.908 0.909 0.364 CA 1.555 23 residues pruned to eliminate duplicates Z: 75 61.746 2.287 0.856 0.559 0.959 0.541 CA 1.664 62 residues pruned to eliminate duplicates Z: 22 55.091 2.413 1.172 0.910 0.952 0.429 CA 1.708 22 residues pruned to eliminate duplicates Z: 84 60.862 2.265 0.804 0.569 0.952 0.506 CB 1.606 84 residues pruned to eliminate duplicates Z: 83 65.159 2.297 0.836 0.588 0.939 0.585 CB 1.669 83 residues pruned to eliminate duplicates Z: 81 65.741 2.299 0.916 0.580 0.938 0.500 CB 1.649 17 residues pruned to eliminate duplicates Z: 11 14.944 2.166 0.521 0.654 0.800 0.400 CA 1.555 11 residues pruned to eliminate duplicates Z: 50 50.988 2.300 0.907 0.579 0.939 0.490 CB 1.639 50 residues pruned to eliminate duplicates Z: 24 31.767 2.280 0.787 0.490 1.000 0.522 CB 1.642 24 residues pruned to eliminate duplicates Z: 29 24.841 2.237 0.576 0.416 0.857 0.607 CB 1.695 29 residues pruned to eliminate duplicates Z: 50 58.709 2.362 0.916 0.631 0.959 0.429 CA 1.708 50 residues pruned to eliminate duplicates Z: 48 49.522 2.318 0.919 0.609 0.894 0.404 CB 1.638 48 residues pruned to eliminate duplicates Z: 130 77.100 2.251 0.843 0.522 0.961 0.558 CB 1.665 130 residues pruned to eliminate duplicates Z: 60 46.620 2.212 0.808 0.502 0.949 0.644 CB 1.596 60 residues pruned to eliminate duplicates Z: 82 60.303 2.299 0.849 0.577 0.901 0.580 CB 1.623 82 residues pruned to eliminate duplicates Z: 47 53.719 2.329 0.918 0.632 0.935 0.391 CA 1.675 47 residues pruned to eliminate duplicates Z: 42 39.071 2.281 0.707 0.499 0.976 0.561 CA 1.608 42 residues pruned to eliminate duplicates Z: 69 55.507 2.308 0.782 0.568 0.941 0.588 CB 1.628 69 residues pruned to eliminate duplicates Z: 28 23.461 2.217 0.502 0.434 0.926 0.630 CB 1.567 28 residues pruned to eliminate duplicates Z: 52 47.844 2.305 0.823 0.584 0.922 0.529 CA 1.596 52 residues pruned to eliminate duplicates Z: 50 53.007 2.370 0.752 0.633 0.939 0.531 CA 1.714 50 residues pruned to eliminate duplicates Z: 11 10.162 1.899 0.843 0.342 0.800 0.500 CB 1.364 11 residues pruned to eliminate duplicates Z: 84 64.291 2.279 0.798 0.603 0.940 0.602 CB 1.662 84 residues pruned to eliminate duplicates Z: 15 13.343 1.987 0.646 0.402 0.857 0.429 CB 1.410 15 residues pruned to eliminate duplicates Z: 36 38.307 2.331 0.672 0.598 0.914 0.514 CB 1.655 36 residues pruned to eliminate duplicates Z: 15 18.790 2.097 0.812 0.419 0.857 0.357 CB 1.678 15 residues pruned to eliminate duplicates Z: 52 43.093 2.232 0.781 0.598 0.824 0.373 CB 1.679 52 residues pruned to eliminate duplicates Z: 56 45.271 2.248 0.728 0.544 0.945 0.436 CA 1.592 56 residues pruned to eliminate duplicates Z: 119 78.401 2.285 0.887 0.550 0.924 0.568 CB 1.726 119 residues pruned to eliminate duplicates Z: 39 35.216 2.181 0.728 0.522 0.921 0.684 CB 1.610 39 residues pruned to eliminate duplicates Z: 60 41.701 2.245 0.699 0.484 0.898 0.644 CB 1.611 60 residues pruned to eliminate duplicates Z: 130 78.455 2.288 0.840 0.541 0.938 0.589 CB 1.681 130 residues pruned to eliminate duplicates Z: 60 45.766 2.266 0.783 0.482 0.898 0.661 CB 1.672 60 residues pruned to eliminate duplicates Z: 76 65.250 2.304 0.926 0.533 0.947 0.627 CB 1.736 76 residues pruned to eliminate duplicates Z: 84 59.981 2.279 0.820 0.492 0.940 0.578 CB 1.702 84 residues pruned to eliminate duplicates Z: 81 55.345 2.280 0.781 0.592 0.887 0.562 CB 1.572 81 residues pruned to eliminate duplicates Z: 31 39.408 2.277 0.888 0.619 0.900 0.633 CB 1.662 31 residues pruned to eliminate duplicates Z: 126 86.711 2.321 0.966 0.555 0.952 0.608 CB 1.693 126 residues pruned to eliminate duplicates Z: 82 64.423 2.330 0.787 0.577 0.951 0.580 CB 1.680 82 residues pruned to eliminate duplicates Z: 101 69.645 2.307 0.845 0.505 0.960 0.600 CB 1.696 101 residues pruned to eliminate duplicates Z: 82 66.010 2.295 0.948 0.594 0.914 0.593 CB 1.640 82 residues pruned to eliminate duplicates Z: 79 59.126 2.304 0.808 0.588 0.923 0.513 CB 1.600 79 residues pruned to eliminate duplicates Z: 76 56.958 2.250 0.976 0.508 0.893 0.547 CB 1.643 76 residues pruned to eliminate duplicates Z: 68 59.643 2.311 0.964 0.502 0.910 0.627 CB 1.761 68 residues pruned to eliminate duplicates Z: 128 83.278 2.320 0.909 0.555 0.929 0.638 CA 1.703 128 residues pruned to eliminate duplicates Z: 126 84.271 2.319 0.905 0.555 0.952 0.576 CB 1.699 126 residues pruned to eliminate duplicates Z: 29 27.052 2.109 0.921 0.424 0.857 0.429 CA 1.593 29 residues pruned to eliminate duplicates Z: 126 85.292 2.309 0.908 0.539 0.968 0.496 CB 1.721 126 residues pruned to eliminate duplicates Z: 48 48.533 2.275 0.904 0.492 0.936 0.532 CA 1.759 48 residues pruned to eliminate duplicates Z: 48 50.180 2.300 0.964 0.497 0.936 0.532 CA 1.737 48 residues pruned to eliminate duplicates Z: 67 58.975 2.295 0.952 0.487 0.955 0.636 CB 1.720 67 residues pruned to eliminate duplicates Z: 48 48.919 2.302 0.924 0.476 0.957 0.511 CB 1.724 48 residues pruned to eliminate duplicates Z: 67 63.039 2.310 1.023 0.508 0.955 0.636 CA 1.725 67 residues pruned to eliminate duplicates Z: 128 77.661 2.300 0.802 0.558 0.945 0.591 CB 1.664 128 residues pruned to eliminate duplicates Z: 48 50.301 2.268 0.918 0.503 0.957 0.596 CB 1.757 48 residues pruned to eliminate duplicates Z: 48 48.802 2.318 0.945 0.484 0.936 0.617 CB 1.715 48 residues pruned to eliminate duplicates Z: 47 51.608 2.320 1.013 0.471 0.957 0.652 CB 1.754 47 residues pruned to eliminate duplicates Z: 128 82.646 2.287 0.962 0.541 0.921 0.535 CB 1.705 128 residues pruned to eliminate duplicates Z: 125 85.569 2.319 0.927 0.571 0.952 0.556 CB 1.687 125 residues pruned to eliminate duplicates Z: 126 76.490 2.303 0.861 0.553 0.920 0.512 CB 1.648 126 residues pruned to eliminate duplicates Z: 121 81.998 2.319 0.928 0.543 0.950 0.583 CB 1.689 121 residues pruned to eliminate duplicates Z: 128 77.116 2.281 0.888 0.552 0.898 0.606 CB 1.682 128 residues pruned to eliminate duplicates Z: 38 41.580 2.290 0.929 0.479 0.946 0.595 CB 1.670 38 residues pruned to eliminate duplicates Z: 77 64.481 2.263 0.962 0.570 0.947 0.711 CB 1.643 77 residues pruned to eliminate duplicates Z: 48 41.663 2.282 0.876 0.453 0.894 0.638 CB 1.667 48 residues pruned to eliminate duplicates Z: 62 52.947 2.263 0.939 0.529 0.934 0.623 CB 1.606 62 residues pruned to eliminate duplicates Z: 78 58.968 2.252 0.858 0.515 0.961 0.623 CB 1.646 78 residues pruned to eliminate duplicates Z: 31 39.450 2.197 1.098 0.506 0.900 0.700 CB 1.726 31 residues pruned to eliminate duplicates Z: 125 78.828 2.310 0.873 0.554 0.927 0.589 CB 1.675 125 residues pruned to eliminate duplicates Z: 128 73.192 2.265 0.823 0.551 0.898 0.575 CB 1.667 128 residues pruned to eliminate duplicates Z: 49 45.377 2.254 0.967 0.450 0.917 0.562 CB 1.696 49 residues pruned to eliminate duplicates Z: 75 52.519 2.262 0.929 0.478 0.892 0.554 CB 1.603 75 residues pruned to eliminate duplicates Z: 124 80.343 2.322 0.910 0.580 0.911 0.553 CB 1.661 124 residues pruned to eliminate duplicates Z: 127 79.339 2.302 0.859 0.577 0.913 0.595 CB 1.680 127 residues pruned to eliminate duplicates Z: 48 41.744 2.237 0.892 0.486 0.936 0.574 CB 1.560 48 residues pruned to eliminate duplicates Z: 127 86.439 2.309 0.937 0.572 0.937 0.556 CB 1.716 127 residues pruned to eliminate duplicates Z: 77 55.928 2.276 0.866 0.520 0.895 0.618 CB 1.655 77 residues pruned to eliminate duplicates Z: 126 80.110 2.317 0.866 0.533 0.960 0.608 CB 1.672 126 residues pruned to eliminate duplicates Z: 102 71.600 2.313 0.945 0.515 0.950 0.673 CB 1.641 102 residues pruned to eliminate duplicates Z: 48 45.624 2.304 0.983 0.475 0.872 0.596 CB 1.714 48 residues pruned to eliminate duplicates Z: 67 56.569 2.296 0.920 0.507 0.924 0.606 CB 1.698 67 residues pruned to eliminate duplicates Z: 67 56.905 2.262 1.005 0.482 0.924 0.576 CB 1.701 67 residues pruned to eliminate duplicates Z: 48 49.002 2.284 0.885 0.505 0.936 0.660 CB 1.763 48 residues pruned to eliminate duplicates Z: 49 52.979 2.254 1.053 0.541 0.958 0.688 CB 1.656 49 residues pruned to eliminate duplicates Z: 48 49.683 2.315 0.923 0.516 0.915 0.617 CB 1.752 48 residues pruned to eliminate duplicates Z: 28 30.938 2.098 0.952 0.472 0.889 0.630 CB 1.683 28 residues pruned to eliminate duplicates Z: 105 67.472 2.285 0.880 0.497 0.923 0.644 CB 1.674 105 residues pruned to eliminate duplicates 241 residues left after pruning, divided into chains as follows: A: 7 B: 234 CC for partial structure against native data = 39.87 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.823, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.852, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.858, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.863, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.864, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.866, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1870 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 360 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 23.930 2.219 0.614 0.891 1.000 1.000 CA 1.601 B: 69 50.697 2.181 0.923 0.493 0.912 0.618 CB 1.618 C: 87 62.275 2.266 0.846 0.562 0.930 0.581 CB 1.626 D: 22 42.649 2.374 0.732 0.919 0.952 0.810 CA 1.674 22 residues pruned to eliminate duplicates E: 12 21.669 2.144 0.680 0.823 1.000 0.545 CB 1.370 12 residues pruned to eliminate duplicates F: 77 50.183 2.225 0.766 0.519 0.934 0.632 CB 1.538 32 residues pruned to eliminate duplicates G: 18 30.027 2.395 0.573 0.886 0.824 0.353 CB 1.694 H: 24 38.428 2.207 0.817 0.915 0.870 0.522 CA 1.624 18 residues pruned to eliminate duplicates I: 10 24.829 2.140 0.824 0.851 1.000 0.667 CA 1.571 10 residues pruned to eliminate duplicates J: 70 48.334 2.244 0.725 0.552 0.928 0.623 CB 1.540 70 residues pruned to eliminate duplicates K: 23 44.046 2.324 1.030 0.889 0.818 0.636 CA 1.751 23 residues pruned to eliminate duplicates L: 22 43.754 2.363 0.721 0.925 1.000 0.857 CA 1.648 22 residues pruned to eliminate duplicates M: 31 34.529 2.149 0.879 0.471 0.933 0.700 CA 1.723 31 residues pruned to eliminate duplicates N: 23 42.671 2.278 0.908 0.914 0.955 0.591 CA 1.550 30 residues pruned to eliminate duplicates O: 22 41.091 2.401 0.654 0.905 1.000 0.857 CA 1.608 22 residues pruned to eliminate duplicates P: 22 39.714 2.351 0.628 0.946 0.952 0.905 CA 1.644 24 residues pruned to eliminate duplicates Q: 9 21.315 2.329 0.532 0.829 1.000 0.500 CA 1.589 9 residues pruned to eliminate duplicates R: 15 32.969 2.262 1.117 0.901 0.857 0.429 CB 1.532 15 residues pruned to eliminate duplicates S: 76 51.448 2.219 0.951 0.514 0.880 0.587 CB 1.538 77 residues pruned to eliminate duplicates T: 24 52.569 2.284 1.113 0.915 0.957 0.870 CA 1.679 22 residues pruned to eliminate duplicates U: 30 35.006 2.222 0.861 0.443 0.931 0.621 CA 1.790 29 residues pruned to eliminate duplicates V: 53 46.879 2.268 0.894 0.532 0.885 0.654 CB 1.657 53 residues pruned to eliminate duplicates W: 22 42.612 2.354 0.726 0.947 0.952 0.810 CA 1.662 22 residues pruned to eliminate duplicates X: 13 14.118 1.904 0.180 0.857 1.000 0.833 CB 1.336 Y: 22 40.527 2.365 0.781 0.943 0.952 0.810 CA 1.527 24 residues pruned to eliminate duplicates Z: 76 61.278 2.280 0.945 0.537 0.947 0.613 CB 1.626 77 residues pruned to eliminate duplicates Z: 21 48.216 2.431 0.876 0.947 1.000 0.950 CA 1.634 21 residues pruned to eliminate duplicates Z: 81 67.047 2.307 0.909 0.607 0.963 0.600 CB 1.597 81 residues pruned to eliminate duplicates Z: 23 42.457 2.244 0.959 0.895 0.955 0.500 CA 1.547 21 residues pruned to eliminate duplicates Z: 21 35.525 2.361 0.549 0.913 1.000 0.750 CA 1.538 23 residues pruned to eliminate duplicates Z: 30 28.281 2.203 0.782 0.379 0.862 0.690 CA 1.766 30 residues pruned to eliminate duplicates Z: 23 41.810 2.250 0.877 0.912 1.000 0.591 CA 1.495 22 residues pruned to eliminate duplicates Z: 23 43.319 2.309 1.022 0.895 0.909 0.818 CA 1.560 23 residues pruned to eliminate duplicates Z: 21 37.192 2.340 0.572 0.923 0.950 0.750 CA 1.672 21 residues pruned to eliminate duplicates Z: 14 30.413 2.148 1.103 0.888 0.923 0.308 CB 1.457 14 residues pruned to eliminate duplicates Z: 17 37.426 2.261 1.113 0.902 0.875 0.625 CB 1.596 17 residues pruned to eliminate duplicates Z: 191 91.218 2.266 0.868 0.553 0.942 0.542 CB 1.576 197 residues pruned to eliminate duplicates Z: 10 20.359 2.204 1.053 0.510 0.889 0.667 CB 1.671 10 residues pruned to eliminate duplicates Z: 53 49.243 2.286 0.865 0.621 0.865 0.538 CA 1.651 53 residues pruned to eliminate duplicates Z: 109 72.754 2.301 0.762 0.548 0.972 0.574 CB 1.694 109 residues pruned to eliminate duplicates Z: 80 65.684 2.337 0.859 0.597 0.962 0.570 CB 1.611 80 residues pruned to eliminate duplicates Z: 21 53.024 2.433 1.070 0.947 0.950 0.650 CA 1.713 21 residues pruned to eliminate duplicates Z: 42 46.654 2.270 0.929 0.648 0.927 0.659 CB 1.564 42 residues pruned to eliminate duplicates Z: 49 45.438 2.207 1.008 0.465 0.958 0.542 CB 1.601 49 residues pruned to eliminate duplicates Z: 17 19.408 2.089 0.869 0.457 0.875 0.688 CB 1.484 Z: 46 47.382 2.261 0.888 0.489 0.978 0.600 CB 1.711 46 residues pruned to eliminate duplicates Z: 23 33.560 2.101 0.691 0.907 1.000 0.773 CA 1.431 23 residues pruned to eliminate duplicates Z: 22 49.792 2.300 1.061 0.924 0.952 0.476 CA 1.689 22 residues pruned to eliminate duplicates Z: 12 18.116 2.071 0.741 0.872 0.909 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 48 46.076 2.264 0.828 0.482 0.957 0.702 CB 1.727 48 residues pruned to eliminate duplicates Z: 13 13.902 1.934 0.240 0.862 1.000 0.667 CA 1.229 13 residues pruned to eliminate duplicates Z: 30 32.240 2.197 0.721 0.587 1.000 0.586 CB 1.457 30 residues pruned to eliminate duplicates Z: 23 30.612 2.188 0.466 0.908 0.955 0.773 CA 1.514 23 residues pruned to eliminate duplicates Z: 24 45.323 2.236 0.948 0.891 0.957 0.609 CA 1.631 24 residues pruned to eliminate duplicates Z: 34 35.329 2.140 0.930 0.488 0.939 0.636 CB 1.604 34 residues pruned to eliminate duplicates Z: 16 32.559 2.367 0.637 0.920 1.000 0.667 CA 1.528 16 residues pruned to eliminate duplicates Z: 49 41.664 2.165 0.791 0.481 0.917 0.583 CB 1.724 48 residues pruned to eliminate duplicates Z: 103 67.482 2.244 0.854 0.513 0.951 0.627 CB 1.667 103 residues pruned to eliminate duplicates Z: 22 25.132 2.164 0.678 0.511 0.952 0.714 CB 1.568 22 residues pruned to eliminate duplicates Z: 52 50.782 2.326 0.740 0.610 0.980 0.529 CB 1.615 52 residues pruned to eliminate duplicates Z: 22 44.849 2.288 1.030 0.899 0.905 0.333 CB 1.664 22 residues pruned to eliminate duplicates Z: 8 16.461 2.145 0.831 0.569 0.857 0.429 CB 1.729 8 residues pruned to eliminate duplicates Z: 26 25.274 2.131 0.588 0.595 0.880 0.640 CA 1.550 26 residues pruned to eliminate duplicates Z: 30 34.306 2.242 0.819 0.481 0.931 0.724 CB 1.711 30 residues pruned to eliminate duplicates Z: 24 39.970 2.243 0.812 0.915 0.913 0.783 CA 1.587 24 residues pruned to eliminate duplicates Z: 11 22.199 2.152 0.860 0.895 1.000 0.500 CB 1.257 11 residues pruned to eliminate duplicates Z: 13 22.356 2.103 0.966 0.808 0.833 0.333 CA 1.433 13 residues pruned to eliminate duplicates Z: 10 24.734 2.091 0.803 0.911 1.000 0.889 CB 1.550 10 residues pruned to eliminate duplicates Z: 11 15.340 2.078 0.167 0.888 1.000 0.900 CA 1.441 11 residues pruned to eliminate duplicates Z: 63 50.085 2.213 0.833 0.568 0.903 0.500 CB 1.625 63 residues pruned to eliminate duplicates Z: 21 35.803 2.302 0.659 0.922 0.900 0.400 CA 1.637 21 residues pruned to eliminate duplicates Z: 32 33.572 2.228 0.796 0.656 0.871 0.677 CB 1.497 32 residues pruned to eliminate duplicates Z: 9 15.736 2.040 0.574 0.825 0.875 0.750 CA 1.494 9 residues pruned to eliminate duplicates Z: 22 39.842 2.235 1.006 0.925 0.905 0.190 CB 1.504 22 residues pruned to eliminate duplicates Z: 84 59.600 2.252 0.771 0.559 0.928 0.518 CB 1.670 84 residues pruned to eliminate duplicates Z: 81 65.152 2.315 0.836 0.577 0.950 0.538 CA 1.675 81 residues pruned to eliminate duplicates Z: 13 20.884 1.874 0.602 0.830 1.000 0.667 C 1.511 13 residues pruned to eliminate duplicates Z: 21 41.698 2.394 0.798 0.926 0.850 0.400 CB 1.787 21 residues pruned to eliminate duplicates Z: 26 39.030 2.278 1.054 0.541 0.960 0.680 CB 1.669 26 residues pruned to eliminate duplicates Z: 11 14.487 1.811 0.286 0.910 1.000 1.000 CA 1.396 11 residues pruned to eliminate duplicates Z: 108 79.424 2.313 0.875 0.615 0.935 0.607 CA 1.699 108 residues pruned to eliminate duplicates Z: 20 51.696 2.324 1.280 0.922 0.947 0.474 CA 1.662 20 residues pruned to eliminate duplicates Z: 9 24.820 2.372 0.396 0.913 1.000 0.875 CA 1.875 9 residues pruned to eliminate duplicates Z: 22 37.421 2.336 0.545 0.936 0.952 0.952 CA 1.655 22 residues pruned to eliminate duplicates Z: 9 6.259 1.663 0.782 0.269 0.875 0.375 CA 1.109 Z: 20 32.605 2.330 0.636 0.897 0.947 0.526 CA 1.483 20 residues pruned to eliminate duplicates Z: 83 63.812 2.303 0.837 0.589 0.927 0.537 CB 1.651 83 residues pruned to eliminate duplicates Z: 12 16.528 1.905 0.407 0.789 1.000 0.636 CB 1.443 12 residues pruned to eliminate duplicates Z: 20 26.311 2.330 0.357 0.936 0.947 0.842 CA 1.403 20 residues pruned to eliminate duplicates Z: 15 17.599 1.920 0.852 0.480 0.857 0.643 CA 1.574 16 residues pruned to eliminate duplicates Z: 80 61.955 2.339 0.751 0.593 0.937 0.608 CB 1.662 80 residues pruned to eliminate duplicates Z: 40 37.184 2.215 0.793 0.552 0.923 0.667 CB 1.543 40 residues pruned to eliminate duplicates Z: 24 29.721 2.119 0.648 0.906 1.000 0.783 CA 1.262 24 residues pruned to eliminate duplicates Z: 22 33.992 2.257 0.586 0.913 0.952 0.857 CA 1.540 22 residues pruned to eliminate duplicates Z: 12 8.181 1.793 0.900 0.390 0.636 0.455 N 1.279 Z: 33 35.368 2.220 0.944 0.625 0.906 0.656 CB 1.421 33 residues pruned to eliminate duplicates Z: 23 28.237 2.164 0.658 0.908 1.000 0.864 CA 1.192 23 residues pruned to eliminate duplicates Z: 19 28.859 2.120 0.886 0.893 0.889 0.778 CA 1.373 19 residues pruned to eliminate duplicates Z: 54 52.090 2.268 0.915 0.610 0.925 0.566 CB 1.605 54 residues pruned to eliminate duplicates Z: 12 14.361 2.010 0.442 0.866 0.909 0.818 CB 1.203 12 residues pruned to eliminate duplicates Z: 22 19.391 2.176 0.245 0.921 0.952 0.857 CA 1.155 22 residues pruned to eliminate duplicates Z: 60 57.753 2.303 0.923 0.567 0.966 0.712 CB 1.647 60 residues pruned to eliminate duplicates Z: 24 33.397 2.157 0.707 0.875 0.913 0.522 CB 1.507 24 residues pruned to eliminate duplicates Z: 91 63.397 2.301 0.907 0.512 0.889 0.667 CB 1.693 107 residues pruned to eliminate duplicates Z: 9 19.990 2.232 0.460 0.896 1.000 0.750 CA 1.554 9 residues pruned to eliminate duplicates Z: 127 70.951 2.244 0.815 0.536 0.937 0.516 CB 1.599 127 residues pruned to eliminate duplicates Z: 48 47.010 2.241 0.898 0.606 0.872 0.404 CB 1.670 48 residues pruned to eliminate duplicates Z: 15 23.712 2.018 1.072 0.472 1.000 0.643 CA 1.560 Z: 7 3.835 1.488 0.755 0.627 1.000 0.333 N 0.532 Z: 74 52.467 2.195 0.957 0.484 0.890 0.548 CB 1.631 74 residues pruned to eliminate duplicates Z: 77 51.942 2.209 0.869 0.509 0.921 0.645 CB 1.553 92 residues pruned to eliminate duplicates Z: 13 21.609 2.026 0.783 0.856 1.000 0.583 CB 1.274 13 residues pruned to eliminate duplicates Z: 32 22.643 2.030 0.827 0.388 0.871 0.677 CB 1.418 32 residues pruned to eliminate duplicates Z: 12 17.372 1.931 0.376 0.908 1.000 0.818 CA 1.400 12 residues pruned to eliminate duplicates Z: 11 23.561 2.125 0.698 0.854 1.000 0.800 CA 1.525 11 residues pruned to eliminate duplicates Z: 7 8.392 1.927 0.060 0.638 1.000 0.667 CB 1.473 Z: 10 10.337 1.964 0.356 0.834 1.000 0.778 CA 0.970 10 residues pruned to eliminate duplicates Z: 83 65.627 2.287 0.886 0.594 0.951 0.537 CB 1.615 83 residues pruned to eliminate duplicates Z: 99 62.855 2.248 0.748 0.571 0.908 0.490 CB 1.661 99 residues pruned to eliminate duplicates Z: 12 15.135 1.878 0.361 0.807 1.000 0.727 CB 1.366 12 residues pruned to eliminate duplicates Z: 23 34.075 2.268 0.574 0.939 1.000 0.955 CA 1.414 23 residues pruned to eliminate duplicates Z: 23 34.490 2.267 0.544 0.943 1.000 0.909 CA 1.456 23 residues pruned to eliminate duplicates Z: 13 21.923 1.935 0.793 0.789 0.917 0.667 CB 1.543 13 residues pruned to eliminate duplicates Z: 22 38.830 2.348 0.856 0.889 0.905 0.762 CA 1.547 22 residues pruned to eliminate duplicates Z: 82 55.324 2.297 0.763 0.536 0.901 0.580 CB 1.627 82 residues pruned to eliminate duplicates Z: 9 19.644 2.072 0.639 0.848 1.000 0.375 CA 1.517 9 residues pruned to eliminate duplicates Z: 53 36.522 2.194 0.638 0.443 0.923 0.462 CB 1.618 53 residues pruned to eliminate duplicates Z: 9 5.092 1.853 -0.097 0.622 0.875 0.625 CB 1.096 9 residues pruned to eliminate duplicates Z: 44 42.988 2.172 0.976 0.479 0.953 0.558 CB 1.635 44 residues pruned to eliminate duplicates Z: 29 35.863 2.235 0.732 0.496 0.964 0.679 CA 1.822 29 residues pruned to eliminate duplicates Z: 23 19.536 2.185 0.689 0.472 0.818 0.682 CB 1.419 23 residues pruned to eliminate duplicates Z: 83 62.350 2.269 0.854 0.605 0.939 0.598 CB 1.578 83 residues pruned to eliminate duplicates Z: 15 11.239 1.864 0.239 0.511 0.857 0.643 N 1.501 Z: 20 14.108 1.991 0.524 0.340 0.842 0.526 CB 1.509 20 residues pruned to eliminate duplicates Z: 86 48.632 2.201 0.733 0.538 0.906 0.529 CB 1.471 86 residues pruned to eliminate duplicates Z: 52 52.600 2.317 0.811 0.621 0.922 0.490 CA 1.698 52 residues pruned to eliminate duplicates Z: 12 11.683 1.857 0.734 0.417 0.818 0.636 CB 1.459 Z: 11 7.532 1.740 0.228 0.424 0.900 0.600 CB 1.340 Z: 17 17.214 2.042 0.711 0.453 0.812 0.625 CB 1.590 Z: 33 40.283 2.175 0.959 0.613 0.938 0.656 CB 1.602 33 residues pruned to eliminate duplicates Z: 25 17.660 1.946 0.365 0.627 0.833 0.583 CB 1.445 25 residues pruned to eliminate duplicates Z: 25 30.681 2.253 0.710 0.437 1.000 0.542 CA 1.736 25 residues pruned to eliminate duplicates Z: 31 36.417 2.216 0.794 0.618 0.933 0.733 CB 1.603 31 residues pruned to eliminate duplicates Z: 12 24.763 2.136 0.809 0.888 1.000 0.727 CB 1.392 12 residues pruned to eliminate duplicates Z: 16 32.636 2.212 0.742 0.881 1.000 0.600 CA 1.583 16 residues pruned to eliminate duplicates Z: 89 67.802 2.309 0.912 0.595 0.909 0.477 CB 1.645 89 residues pruned to eliminate duplicates Z: 40 49.176 2.299 0.849 0.668 0.923 0.487 CA 1.719 40 residues pruned to eliminate duplicates Z: 25 27.315 2.203 1.028 0.456 0.792 0.500 CB 1.650 25 residues pruned to eliminate duplicates Z: 41 41.291 2.249 0.770 0.650 0.900 0.575 CB 1.584 41 residues pruned to eliminate duplicates Z: 192 90.459 2.267 0.771 0.557 0.942 0.602 CB 1.637 192 residues pruned to eliminate duplicates Z: 11 8.974 1.705 0.314 0.763 0.900 0.700 CA 1.115 11 residues pruned to eliminate duplicates Z: 24 34.825 2.153 0.665 0.894 0.957 0.739 CA 1.519 24 residues pruned to eliminate duplicates Z: 39 55.377 2.289 0.971 0.725 0.974 0.553 CB 1.670 39 residues pruned to eliminate duplicates Z: 23 26.558 2.237 0.783 0.442 0.955 0.545 CB 1.578 23 residues pruned to eliminate duplicates Z: 22 18.988 2.144 0.761 0.412 0.762 0.524 CB 1.580 22 residues pruned to eliminate duplicates Z: 126 78.436 2.274 0.889 0.548 0.928 0.576 CB 1.679 126 residues pruned to eliminate duplicates Z: 76 54.008 2.258 0.785 0.600 0.867 0.507 CB 1.623 76 residues pruned to eliminate duplicates Z: 125 81.865 2.308 0.901 0.558 0.944 0.548 CB 1.678 125 residues pruned to eliminate duplicates Z: 6 4.813 1.475 -0.016 0.846 1.000 0.800 CA 1.102 6 residues pruned to eliminate duplicates Z: 50 41.979 2.197 0.794 0.466 0.918 0.592 CB 1.715 50 residues pruned to eliminate duplicates Z: 16 24.016 2.277 0.441 0.934 1.000 0.933 CA 1.318 16 residues pruned to eliminate duplicates Z: 68 47.853 2.201 0.759 0.499 0.955 0.627 CB 1.582 68 residues pruned to eliminate duplicates Z: 32 37.153 2.251 0.822 0.604 0.968 0.645 CB 1.523 32 residues pruned to eliminate duplicates Z: 17 16.042 1.932 0.855 0.397 0.875 0.562 CB 1.427 17 residues pruned to eliminate duplicates Z: 59 30.930 2.119 0.699 0.378 0.879 0.534 CB 1.461 59 residues pruned to eliminate duplicates Z: 12 25.512 1.962 0.874 0.815 1.000 0.636 CB 1.591 12 residues pruned to eliminate duplicates Z: 109 68.622 2.267 0.844 0.532 0.917 0.611 CB 1.669 126 residues pruned to eliminate duplicates Z: 24 28.735 2.179 0.520 0.866 0.957 0.739 CA 1.385 24 residues pruned to eliminate duplicates Z: 40 27.866 2.056 0.780 0.415 0.897 0.538 CB 1.485 40 residues pruned to eliminate duplicates Z: 58 41.741 2.126 0.814 0.537 0.912 0.298 CB 1.515 58 residues pruned to eliminate duplicates Z: 9 27.897 2.271 0.864 0.901 1.000 0.750 CA 1.663 9 residues pruned to eliminate duplicates Z: 12 9.969 1.974 0.340 0.383 0.818 0.545 N 1.572 13 residues pruned to eliminate duplicates Z: 102 66.479 2.271 0.864 0.517 0.931 0.624 CB 1.651 102 residues pruned to eliminate duplicates Z: 10 10.996 1.855 0.443 0.846 0.889 0.778 CA 1.144 10 residues pruned to eliminate duplicates Z: 6 9.678 1.789 0.664 0.608 1.000 0.800 CB 1.312 6 residues pruned to eliminate duplicates Z: 28 29.878 2.153 0.939 0.452 0.852 0.630 CA 1.699 28 residues pruned to eliminate duplicates Z: 31 39.317 2.212 0.873 0.647 0.933 0.600 CA 1.619 31 residues pruned to eliminate duplicates Z: 13 21.663 1.950 0.984 0.824 0.917 0.750 CA 1.332 13 residues pruned to eliminate duplicates Z: 10 12.914 1.992 1.226 0.468 0.889 0.444 CB 1.128 12 residues pruned to eliminate duplicates Z: 12 10.375 1.881 0.868 0.361 0.818 0.455 CB 1.264 12 residues pruned to eliminate duplicates Z: 70 41.176 2.121 0.674 0.508 0.928 0.551 CB 1.493 70 residues pruned to eliminate duplicates Z: 48 46.636 2.204 0.954 0.488 0.915 0.681 CB 1.748 48 residues pruned to eliminate duplicates Z: 54 45.787 2.272 0.711 0.611 0.868 0.623 CA 1.678 54 residues pruned to eliminate duplicates Z: 33 40.131 2.223 1.146 0.535 0.875 0.656 CB 1.642 33 residues pruned to eliminate duplicates Z: 8 6.631 1.888 0.046 0.692 1.000 0.857 CB 1.065 Z: 12 14.516 1.916 0.632 0.523 1.000 0.455 CB 1.369 12 residues pruned to eliminate duplicates Z: 11 6.460 1.949 -0.114 0.460 0.800 0.500 CB 1.540 Z: 45 50.942 2.280 1.015 0.540 0.955 0.705 CB 1.684 45 residues pruned to eliminate duplicates Z: 9 5.285 1.891 -0.153 0.442 1.000 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 11 14.411 1.944 0.181 0.916 1.000 0.800 CA 1.403 11 residues pruned to eliminate duplicates Z: 12 14.740 1.866 0.265 0.924 1.000 0.818 CA 1.323 12 residues pruned to eliminate duplicates Z: 6 5.214 1.718 0.428 0.494 1.000 0.800 CB 0.956 Z: 27 24.638 2.030 0.579 0.600 0.923 0.654 CB 1.484 27 residues pruned to eliminate duplicates Z: 47 28.528 2.053 0.865 0.392 0.870 0.565 CB 1.416 47 residues pruned to eliminate duplicates Z: 45 39.438 2.175 0.987 0.500 0.932 0.568 CB 1.476 45 residues pruned to eliminate duplicates Z: 10 13.299 1.975 0.410 0.804 1.000 0.667 CB 1.221 Z: 11 18.792 2.158 0.674 0.888 1.000 0.800 CB 1.185 11 residues pruned to eliminate duplicates Z: 15 13.357 2.008 0.707 0.449 0.857 0.429 CB 1.281 15 residues pruned to eliminate duplicates Z: 33 30.227 2.073 0.812 0.452 0.938 0.594 CA 1.595 33 residues pruned to eliminate duplicates Z: 9 19.780 2.189 0.520 0.883 1.000 0.750 CB 1.520 9 residues pruned to eliminate duplicates Z: 10 10.430 1.991 0.201 0.713 0.889 0.778 CB 1.348 10 residues pruned to eliminate duplicates Z: 85 64.245 2.270 0.892 0.578 0.940 0.583 CB 1.610 85 residues pruned to eliminate duplicates Z: 15 21.217 1.931 1.317 0.551 0.857 0.571 CB 1.407 15 residues pruned to eliminate duplicates Z: 22 37.728 2.337 0.724 0.939 1.000 0.762 CA 1.420 22 residues pruned to eliminate duplicates Z: 8 4.918 1.513 0.295 0.648 0.857 0.714 CB 0.964 Z: 15 21.438 1.790 1.102 0.877 0.857 0.571 CB 1.291 15 residues pruned to eliminate duplicates Z: 27 31.002 2.170 0.803 0.510 0.923 0.654 CA 1.667 27 residues pruned to eliminate duplicates Z: 10 17.220 2.100 0.298 0.843 1.000 0.444 CA 1.568 10 residues pruned to eliminate duplicates Z: 12 12.890 1.779 0.975 0.592 0.909 0.727 N 1.114 10 residues pruned to eliminate duplicates Z: 29 25.675 2.031 0.846 0.487 0.929 0.786 CB 1.411 39 residues pruned to eliminate duplicates Z: 41 37.950 2.221 0.830 0.492 0.975 0.525 CB 1.527 41 residues pruned to eliminate duplicates Z: 24 27.768 2.149 1.204 0.509 0.826 0.522 CB 1.466 24 residues pruned to eliminate duplicates Z: 6 3.708 1.554 -0.140 0.623 1.000 0.800 O 1.105 6 residues pruned to eliminate duplicates Z: 22 10.629 1.901 0.306 0.448 0.857 0.571 CB 1.150 22 residues pruned to eliminate duplicates Z: 7 9.490 2.046 0.095 0.669 0.833 0.833 CB 1.775 7 residues pruned to eliminate duplicates Z: 108 76.824 2.321 0.864 0.581 0.953 0.542 CB 1.666 119 residues pruned to eliminate duplicates Z: 24 18.596 2.097 0.628 0.418 0.870 0.478 CB 1.422 24 residues pruned to eliminate duplicates Z: 7 4.053 1.799 -0.067 0.728 0.667 0.500 CA 1.204 7 residues pruned to eliminate duplicates Z: 7 5.666 1.894 0.646 0.523 0.833 0.667 CB 0.870 7 residues pruned to eliminate duplicates Z: 10 24.236 2.245 0.797 0.900 1.000 0.889 CB 1.430 10 residues pruned to eliminate duplicates Z: 22 26.738 2.138 0.687 0.518 0.952 0.476 CA 1.668 22 residues pruned to eliminate duplicates Z: 8 11.664 2.167 -0.145 0.811 1.000 0.714 C 1.816 7 residues pruned to eliminate duplicates Z: 9 6.076 1.618 0.209 0.577 0.875 0.625 CB 1.165 7 residues pruned to eliminate duplicates Z: 7 4.074 1.519 0.364 0.472 0.833 0.500 CA 0.991 Z: 7 7.455 1.722 0.419 0.671 1.000 0.333 CB 1.063 7 residues pruned to eliminate duplicates Z: 40 29.173 2.055 0.624 0.524 0.897 0.641 CB 1.522 40 residues pruned to eliminate duplicates Z: 32 33.652 2.232 0.686 0.592 0.968 0.645 CB 1.520 32 residues pruned to eliminate duplicates Z: 22 30.725 2.307 0.616 0.876 0.952 0.857 CA 1.373 22 residues pruned to eliminate duplicates Z: 14 21.992 2.113 0.976 0.480 0.923 0.769 CB 1.616 Z: 76 58.026 2.247 0.884 0.568 0.947 0.587 CB 1.566 76 residues pruned to eliminate duplicates Z: 7 5.992 1.901 -0.215 0.702 1.000 0.833 CB 1.365 7 residues pruned to eliminate duplicates Z: 8 7.321 1.755 0.628 0.484 0.714 0.429 CB 1.377 Z: 10 4.570 1.792 -0.248 0.641 0.889 0.333 CB 1.115 10 residues pruned to eliminate duplicates Z: 15 26.680 2.256 0.788 0.522 1.000 0.714 CA 1.730 16 residues pruned to eliminate duplicates Z: 86 52.900 2.186 0.833 0.498 0.906 0.612 CB 1.584 86 residues pruned to eliminate duplicates Z: 47 42.374 2.208 0.842 0.464 0.935 0.696 CB 1.706 47 residues pruned to eliminate duplicates Z: 43 36.640 2.235 0.646 0.438 0.952 0.667 CB 1.721 43 residues pruned to eliminate duplicates Z: 7 4.840 1.966 -0.049 0.579 1.000 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 12 9.964 2.076 0.698 0.457 0.727 0.455 CB 1.225 12 residues pruned to eliminate duplicates Z: 77 62.364 2.257 0.903 0.565 0.961 0.711 CB 1.628 77 residues pruned to eliminate duplicates Z: 29 41.520 2.204 1.121 0.607 0.893 0.750 CA 1.699 29 residues pruned to eliminate duplicates Z: 6 2.838 2.020 -0.199 0.233 0.800 0.400 CB 1.338 6 residues pruned to eliminate duplicates Z: 6 3.074 1.632 0.084 0.390 0.800 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 6 4.131 1.611 0.368 0.429 1.000 0.600 N 0.902 Z: 70 57.610 2.292 0.768 0.612 0.928 0.536 CA 1.660 70 residues pruned to eliminate duplicates Z: 61 47.174 2.205 0.863 0.537 0.883 0.483 CA 1.618 61 residues pruned to eliminate duplicates Z: 10 13.242 1.893 1.116 0.617 0.889 0.778 N 1.109 Z: 9 10.150 1.941 -0.044 0.727 1.000 0.750 C 1.576 9 residues pruned to eliminate duplicates Z: 30 23.617 2.125 0.779 0.563 0.828 0.517 CB 1.318 30 residues pruned to eliminate duplicates Z: 35 34.786 2.123 0.734 0.530 0.941 0.735 CA 1.672 35 residues pruned to eliminate duplicates Z: 12 19.636 1.943 1.045 0.574 0.909 0.818 C 1.526 12 residues pruned to eliminate duplicates Z: 65 55.393 2.273 0.916 0.537 0.938 0.625 CB 1.635 65 residues pruned to eliminate duplicates Z: 32 30.570 2.226 0.694 0.513 0.871 0.645 CB 1.650 32 residues pruned to eliminate duplicates Z: 6 8.036 1.538 1.256 0.418 1.000 0.800 CB 1.129 6 residues pruned to eliminate duplicates Z: 6 5.872 1.734 0.401 0.610 1.000 0.800 CB 0.974 6 residues pruned to eliminate duplicates Z: 33 46.463 2.363 1.064 0.571 0.875 0.688 CA 1.796 33 residues pruned to eliminate duplicates Z: 9 6.712 1.524 0.654 0.495 0.875 0.625 CA 1.081 15 residues pruned to eliminate duplicates Z: 8 4.967 1.827 0.229 0.434 0.857 0.714 CB 1.044 6 residues pruned to eliminate duplicates Z: 53 47.408 2.279 0.749 0.609 0.942 0.673 CA 1.578 53 residues pruned to eliminate duplicates Z: 7 10.217 1.965 1.149 0.702 1.000 1.000 CB 0.821 7 residues pruned to eliminate duplicates Z: 15 24.588 2.354 0.447 0.915 0.857 0.714 CA 1.591 15 residues pruned to eliminate duplicates Z: 6 6.515 2.032 -0.126 0.768 1.000 0.800 CB 1.294 8 residues pruned to eliminate duplicates 6 1.591 1.528 1.116 0.455 0.600 0.600 N 0.384 ? Z: 17 21.983 2.087 1.049 0.452 0.938 0.625 CB 1.440 17 residues pruned to eliminate duplicates Z: 7 3.524 1.532 0.189 0.514 0.833 0.333 CB 0.935 Z: 15 18.713 1.872 0.921 0.563 0.929 0.429 CA 1.410 15 residues pruned to eliminate duplicates 6 1.583 1.672 -0.168 0.273 0.800 0.600 CB 0.823 ? Z: 6 4.193 1.891 -0.047 0.459 1.000 0.800 CB 1.085 7 residues pruned to eliminate duplicates Z: 13 5.779 1.821 -0.228 0.552 1.000 0.833 CB 1.128 9 residues pruned to eliminate duplicates Z: 7 2.156 1.676 -0.141 0.443 0.833 0.500 CB 0.778 Z: 7 4.552 1.921 -0.125 0.686 1.000 0.833 CB 0.931 Z: 6 5.283 1.647 0.459 0.286 1.000 0.400 CB 1.252 Z: 7 2.918 1.178 0.225 0.799 0.667 0.500 O 0.954 Using tripeptides from previous cycle as seeds Z: 10 8.959 1.904 0.011 0.602 0.889 0.444 N 1.583 10 residues pruned to eliminate duplicates Z: 26 33.025 2.235 0.701 0.779 0.960 0.600 CA 1.415 26 residues pruned to eliminate duplicates Z: 79 55.021 2.268 0.638 0.603 0.949 0.641 CA 1.602 79 residues pruned to eliminate duplicates Z: 49 54.439 2.395 0.738 0.651 1.000 0.583 CA 1.641 51 residues pruned to eliminate duplicates Z: 24 24.591 2.141 0.343 0.911 1.000 0.783 CA 1.265 24 residues pruned to eliminate duplicates Z: 22 36.791 2.323 0.780 0.912 0.952 0.762 CA 1.444 22 residues pruned to eliminate duplicates Z: 82 64.338 2.298 0.851 0.571 0.963 0.568 CB 1.629 82 residues pruned to eliminate duplicates Z: 109 71.067 2.299 0.819 0.566 0.917 0.602 CB 1.674 109 residues pruned to eliminate duplicates Z: 44 48.929 2.405 0.823 0.650 0.907 0.581 CA 1.632 44 residues pruned to eliminate duplicates Z: 48 50.574 2.337 0.849 0.604 0.936 0.638 CA 1.652 46 residues pruned to eliminate duplicates Z: 22 43.281 2.312 0.923 0.922 0.952 0.476 CA 1.568 22 residues pruned to eliminate duplicates Z: 50 49.613 2.355 0.757 0.600 0.918 0.510 CB 1.696 50 residues pruned to eliminate duplicates Z: 80 63.362 2.324 0.781 0.573 0.975 0.544 CB 1.646 80 residues pruned to eliminate duplicates Z: 50 58.674 2.386 0.886 0.638 0.980 0.469 CB 1.671 50 residues pruned to eliminate duplicates Z: 80 61.779 2.319 0.816 0.580 0.924 0.557 CB 1.654 80 residues pruned to eliminate duplicates Z: 63 59.845 2.300 0.828 0.632 0.984 0.532 CA 1.622 65 residues pruned to eliminate duplicates Z: 23 45.471 2.285 1.063 0.904 0.955 0.545 CA 1.534 23 residues pruned to eliminate duplicates Z: 131 75.497 2.237 0.919 0.517 0.923 0.562 CB 1.643 131 residues pruned to eliminate duplicates Z: 22 49.515 2.332 1.099 0.933 0.952 0.429 CA 1.617 22 residues pruned to eliminate duplicates Z: 89 71.098 2.302 0.912 0.577 0.943 0.534 CB 1.696 89 residues pruned to eliminate duplicates Z: 123 62.896 2.216 0.754 0.515 0.902 0.516 CB 1.601 123 residues pruned to eliminate duplicates Z: 75 52.333 2.230 0.795 0.553 0.892 0.405 CB 1.617 54 residues pruned to eliminate duplicates Z: 25 45.466 2.333 0.962 0.823 0.958 0.292 CA 1.599 25 residues pruned to eliminate duplicates Z: 44 57.260 2.388 0.938 0.635 0.953 0.419 CB 1.743 44 residues pruned to eliminate duplicates Z: 125 77.916 2.266 0.940 0.539 0.944 0.556 CB 1.624 125 residues pruned to eliminate duplicates Z: 92 75.792 2.330 0.907 0.607 0.967 0.571 CA 1.669 92 residues pruned to eliminate duplicates Z: 71 54.277 2.211 0.822 0.517 0.943 0.643 CB 1.679 71 residues pruned to eliminate duplicates Z: 126 80.514 2.298 0.880 0.558 0.936 0.592 CB 1.684 126 residues pruned to eliminate duplicates Z: 50 50.438 2.287 0.876 0.629 0.898 0.469 CA 1.656 50 residues pruned to eliminate duplicates Z: 50 56.382 2.370 0.900 0.627 0.939 0.531 CA 1.690 50 residues pruned to eliminate duplicates Z: 126 78.677 2.282 0.877 0.542 0.936 0.584 CB 1.684 126 residues pruned to eliminate duplicates Z: 50 58.247 2.380 0.924 0.615 0.959 0.592 CA 1.699 50 residues pruned to eliminate duplicates Z: 50 57.359 2.374 0.827 0.621 0.980 0.490 CB 1.720 50 residues pruned to eliminate duplicates Z: 82 62.983 2.324 0.853 0.570 0.901 0.506 CB 1.685 82 residues pruned to eliminate duplicates Z: 79 61.788 2.261 0.895 0.588 0.936 0.538 CA 1.604 64 residues pruned to eliminate duplicates Z: 7 5.001 1.846 0.019 0.463 1.000 0.333 CA 1.127 7 residues pruned to eliminate duplicates Z: 126 77.045 2.297 0.815 0.557 0.928 0.624 CB 1.686 126 residues pruned to eliminate duplicates Z: 82 62.319 2.273 0.849 0.568 0.926 0.519 CA 1.665 82 residues pruned to eliminate duplicates Z: 14 17.013 2.132 0.868 0.398 0.846 0.385 CB 1.560 14 residues pruned to eliminate duplicates Z: 124 72.687 2.241 0.812 0.518 0.951 0.602 CB 1.666 124 residues pruned to eliminate duplicates Z: 27 30.770 2.372 0.638 0.464 0.923 0.654 CB 1.745 27 residues pruned to eliminate duplicates Z: 27 34.680 2.380 0.678 0.469 0.962 0.615 CB 1.828 27 residues pruned to eliminate duplicates Z: 67 38.603 2.236 0.656 0.493 0.848 0.576 CB 1.524 67 residues pruned to eliminate duplicates Z: 78 60.444 2.320 0.743 0.584 0.935 0.558 CA 1.680 78 residues pruned to eliminate duplicates Z: 15 13.566 2.167 0.589 0.336 0.786 0.429 CB 1.604 15 residues pruned to eliminate duplicates Z: 50 55.280 2.365 0.817 0.618 0.959 0.469 CA 1.714 50 residues pruned to eliminate duplicates Z: 81 63.852 2.284 0.894 0.586 0.900 0.550 CB 1.688 81 residues pruned to eliminate duplicates Z: 80 66.027 2.331 0.893 0.586 0.937 0.557 CB 1.656 80 residues pruned to eliminate duplicates Z: 81 64.828 2.316 0.887 0.576 0.925 0.463 CB 1.667 81 residues pruned to eliminate duplicates Z: 69 59.667 2.293 0.812 0.617 0.941 0.529 CB 1.656 69 residues pruned to eliminate duplicates Z: 59 51.932 2.315 0.793 0.490 0.966 0.638 CB 1.718 39 residues pruned to eliminate duplicates Z: 13 19.882 1.907 0.641 0.839 1.000 0.750 CA 1.369 13 residues pruned to eliminate duplicates Z: 123 74.163 2.246 0.900 0.567 0.902 0.598 CB 1.635 104 residues pruned to eliminate duplicates Z: 13 22.805 1.988 0.681 0.769 1.000 0.667 CA 1.552 13 residues pruned to eliminate duplicates Z: 31 35.336 2.278 0.695 0.598 0.900 0.667 CB 1.691 31 residues pruned to eliminate duplicates Z: 40 35.500 2.226 0.845 0.487 0.923 0.641 CB 1.519 40 residues pruned to eliminate duplicates Z: 57 48.254 2.298 0.826 0.505 0.929 0.571 CB 1.647 57 residues pruned to eliminate duplicates Z: 80 67.365 2.336 0.792 0.589 0.987 0.595 CB 1.684 78 residues pruned to eliminate duplicates Z: 12 17.020 2.032 0.444 0.792 1.000 0.636 CA 1.354 12 residues pruned to eliminate duplicates Z: 22 31.811 2.295 0.996 0.451 0.952 0.619 CB 1.672 22 residues pruned to eliminate duplicates Z: 62 45.548 2.230 0.702 0.521 0.918 0.639 CB 1.639 62 residues pruned to eliminate duplicates Z: 126 82.654 2.274 0.901 0.559 0.944 0.560 CB 1.710 126 residues pruned to eliminate duplicates Z: 81 59.418 2.314 0.775 0.562 0.925 0.550 CB 1.646 81 residues pruned to eliminate duplicates Z: 123 77.366 2.265 0.947 0.551 0.902 0.566 CB 1.676 123 residues pruned to eliminate duplicates Z: 84 63.933 2.307 0.817 0.579 0.940 0.566 CB 1.651 84 residues pruned to eliminate duplicates Z: 79 54.587 2.198 0.837 0.507 0.949 0.564 CB 1.602 79 residues pruned to eliminate duplicates Z: 76 58.470 2.230 0.971 0.518 0.920 0.627 CB 1.640 76 residues pruned to eliminate duplicates Z: 68 52.906 2.246 0.894 0.489 0.955 0.582 CB 1.608 68 residues pruned to eliminate duplicates Z: 66 53.770 2.273 0.981 0.478 0.892 0.615 CB 1.697 66 residues pruned to eliminate duplicates Z: 82 68.330 2.327 0.870 0.603 0.938 0.556 CB 1.687 82 residues pruned to eliminate duplicates Z: 105 65.716 2.258 0.851 0.482 0.923 0.625 CB 1.701 105 residues pruned to eliminate duplicates Z: 126 82.418 2.301 0.906 0.558 0.944 0.568 CB 1.683 126 residues pruned to eliminate duplicates Z: 126 80.536 2.276 0.835 0.569 0.960 0.600 CA 1.682 126 residues pruned to eliminate duplicates Z: 122 79.057 2.282 0.855 0.570 0.942 0.620 CB 1.683 122 residues pruned to eliminate duplicates Z: 128 76.762 2.270 0.864 0.544 0.929 0.638 CA 1.661 128 residues pruned to eliminate duplicates Z: 113 72.196 2.283 0.844 0.574 0.920 0.571 CB 1.642 113 residues pruned to eliminate duplicates Z: 105 75.156 2.293 0.893 0.580 0.933 0.587 CB 1.686 105 residues pruned to eliminate duplicates Z: 43 48.066 2.198 0.959 0.614 0.952 0.690 CB 1.623 43 residues pruned to eliminate duplicates Z: 67 57.328 2.248 0.945 0.516 0.955 0.682 CB 1.665 67 residues pruned to eliminate duplicates Z: 127 84.763 2.301 0.874 0.569 0.960 0.595 CB 1.707 127 residues pruned to eliminate duplicates Z: 51 39.371 2.184 1.014 0.438 0.840 0.440 CB 1.606 51 residues pruned to eliminate duplicates Z: 110 66.484 2.214 0.894 0.522 0.927 0.569 CB 1.603 110 residues pruned to eliminate duplicates Z: 67 58.574 2.240 1.033 0.516 0.939 0.576 CB 1.659 67 residues pruned to eliminate duplicates Z: 32 32.486 2.241 0.861 0.511 0.871 0.645 CB 1.589 32 residues pruned to eliminate duplicates Z: 12 26.691 2.307 1.123 0.658 0.818 0.545 CB 1.735 12 residues pruned to eliminate duplicates Z: 48 45.876 2.192 1.001 0.503 0.936 0.638 CA 1.625 48 residues pruned to eliminate duplicates Z: 77 55.708 2.211 0.855 0.515 0.934 0.618 CB 1.643 77 residues pruned to eliminate duplicates Z: 126 82.487 2.303 0.873 0.556 0.960 0.576 CB 1.687 125 residues pruned to eliminate duplicates Z: 7 4.576 1.489 0.455 0.370 0.833 0.667 CA 1.189 Z: 7 10.390 1.713 0.782 0.432 1.000 0.500 CA 1.491 14 residues pruned to eliminate duplicates Z: 125 82.308 2.290 0.931 0.561 0.952 0.581 CB 1.656 125 residues pruned to eliminate duplicates Z: 126 79.847 2.296 0.869 0.539 0.968 0.552 CB 1.655 126 residues pruned to eliminate duplicates Z: 49 39.720 2.178 0.869 0.465 0.938 0.583 CB 1.557 49 residues pruned to eliminate duplicates Z: 48 37.486 2.157 0.858 0.439 0.894 0.532 CB 1.626 48 residues pruned to eliminate duplicates Z: 46 50.189 2.261 1.022 0.489 0.978 0.689 CB 1.692 46 residues pruned to eliminate duplicates Z: 33 36.630 2.212 0.913 0.469 0.969 0.719 CB 1.631 33 residues pruned to eliminate duplicates Z: 63 49.305 2.172 0.891 0.506 0.968 0.565 CB 1.566 63 residues pruned to eliminate duplicates Z: 70 58.649 2.228 1.059 0.512 0.928 0.681 CB 1.640 70 residues pruned to eliminate duplicates Z: 52 45.503 2.190 0.940 0.487 0.961 0.627 CB 1.582 52 residues pruned to eliminate duplicates Z: 48 37.390 2.170 0.953 0.444 0.894 0.574 CB 1.525 48 residues pruned to eliminate duplicates Z: 126 76.425 2.288 0.850 0.536 0.952 0.560 CB 1.637 126 residues pruned to eliminate duplicates Z: 6 3.095 1.581 0.539 0.170 0.800 0.600 CA 1.061 Z: 24 42.138 2.336 0.745 0.866 0.957 0.783 CA 1.650 24 residues pruned to eliminate duplicates Z: 53 45.324 2.259 0.674 0.588 0.942 0.538 CA 1.622 53 residues pruned to eliminate duplicates Z: 54 45.215 2.281 0.638 0.587 0.925 0.566 CB 1.655 54 residues pruned to eliminate duplicates Z: 81 62.069 2.299 0.774 0.605 0.950 0.688 CB 1.620 81 residues pruned to eliminate duplicates Z: 52 50.462 2.297 0.753 0.592 0.980 0.608 CA 1.639 52 residues pruned to eliminate duplicates Z: 69 49.720 2.212 0.795 0.593 0.897 0.559 CB 1.548 69 residues pruned to eliminate duplicates Z: 112 69.087 2.228 0.885 0.536 0.946 0.586 CB 1.593 112 residues pruned to eliminate duplicates Z: 53 49.128 2.292 0.830 0.611 0.904 0.423 CB 1.617 53 residues pruned to eliminate duplicates Z: 54 49.811 2.296 0.830 0.584 0.906 0.509 CB 1.660 54 residues pruned to eliminate duplicates Z: 24 45.686 2.425 0.892 0.785 0.913 0.391 CB 1.770 24 residues pruned to eliminate duplicates Z: 78 52.857 2.250 0.781 0.534 0.909 0.481 CB 1.598 78 residues pruned to eliminate duplicates Z: 51 53.698 2.328 0.919 0.603 0.920 0.480 CB 1.675 51 residues pruned to eliminate duplicates Z: 84 63.394 2.256 0.857 0.589 0.952 0.542 CB 1.602 84 residues pruned to eliminate duplicates Z: 28 39.951 2.239 1.009 0.739 0.889 0.444 CB 1.552 28 residues pruned to eliminate duplicates Z: 54 51.034 2.301 0.860 0.587 0.925 0.491 CB 1.629 54 residues pruned to eliminate duplicates Z: 83 63.053 2.278 0.804 0.583 0.963 0.561 CB 1.624 83 residues pruned to eliminate duplicates Z: 132 67.927 2.215 0.826 0.518 0.908 0.603 CB 1.586 132 residues pruned to eliminate duplicates Z: 31 41.927 2.233 1.003 0.678 0.933 0.467 CB 1.556 31 residues pruned to eliminate duplicates Z: 85 57.376 2.242 0.856 0.527 0.917 0.560 CB 1.597 85 residues pruned to eliminate duplicates Z: 44 47.038 2.281 0.906 0.580 0.930 0.465 CA 1.643 44 residues pruned to eliminate duplicates Z: 60 55.276 2.267 0.923 0.565 0.932 0.458 CB 1.664 60 residues pruned to eliminate duplicates Z: 160 83.096 2.263 0.897 0.544 0.943 0.572 CB 1.558 160 residues pruned to eliminate duplicates Z: 81 64.925 2.313 0.833 0.602 0.975 0.588 CB 1.593 81 residues pruned to eliminate duplicates Z: 85 61.065 2.253 0.905 0.577 0.893 0.560 CB 1.614 85 residues pruned to eliminate duplicates Z: 54 51.503 2.294 0.935 0.584 0.887 0.566 CB 1.657 54 residues pruned to eliminate duplicates Z: 166 82.937 2.279 0.779 0.556 0.945 0.600 CB 1.595 166 residues pruned to eliminate duplicates Z: 82 56.433 2.250 0.842 0.521 0.914 0.519 CB 1.623 82 residues pruned to eliminate duplicates Z: 56 48.632 2.282 0.804 0.596 0.927 0.527 CB 1.567 56 residues pruned to eliminate duplicates Z: 49 60.508 2.369 0.979 0.648 0.938 0.542 CB 1.731 49 residues pruned to eliminate duplicates Z: 126 68.442 2.245 0.801 0.531 0.904 0.520 CB 1.624 126 residues pruned to eliminate duplicates Z: 41 47.826 2.343 0.908 0.610 0.900 0.525 CA 1.693 41 residues pruned to eliminate duplicates Z: 53 52.834 2.294 0.879 0.589 0.942 0.577 CB 1.657 53 residues pruned to eliminate duplicates Z: 78 61.502 2.284 0.830 0.579 0.909 0.519 CA 1.710 78 residues pruned to eliminate duplicates Z: 56 41.982 2.228 0.828 0.471 0.909 0.564 CB 1.574 56 residues pruned to eliminate duplicates Z: 45 64.245 2.373 1.128 0.677 0.932 0.523 CB 1.749 45 residues pruned to eliminate duplicates Z: 52 47.419 2.279 0.814 0.590 0.882 0.451 CB 1.670 52 residues pruned to eliminate duplicates Z: 53 57.710 2.309 0.911 0.606 0.981 0.577 CA 1.672 53 residues pruned to eliminate duplicates Z: 169 82.312 2.242 0.858 0.525 0.935 0.482 CB 1.591 169 residues pruned to eliminate duplicates Z: 117 77.143 2.294 0.883 0.559 0.922 0.552 CB 1.698 117 residues pruned to eliminate duplicates Z: 61 52.819 2.215 0.973 0.604 0.867 0.500 CB 1.632 61 residues pruned to eliminate duplicates Z: 54 46.014 2.246 0.806 0.591 0.887 0.547 CB 1.610 54 residues pruned to eliminate duplicates Z: 16 9.504 1.969 0.479 0.204 0.867 0.267 CA 1.380 16 residues pruned to eliminate duplicates Z: 53 55.441 2.286 0.906 0.590 0.962 0.385 CA 1.684 53 residues pruned to eliminate duplicates Z: 54 55.157 2.283 0.859 0.600 0.962 0.547 CA 1.686 54 residues pruned to eliminate duplicates Z: 14 13.814 1.917 0.897 0.400 0.769 0.615 CA 1.523 14 residues pruned to eliminate duplicates Z: 52 56.351 2.342 0.889 0.627 0.922 0.549 CA 1.716 52 residues pruned to eliminate duplicates Z: 29 29.438 2.190 0.754 0.474 0.929 0.643 CA 1.602 29 residues pruned to eliminate duplicates Z: 67 54.441 2.219 0.866 0.625 0.909 0.409 CB 1.582 67 residues pruned to eliminate duplicates Z: 65 58.351 2.290 0.892 0.598 0.938 0.469 CB 1.636 65 residues pruned to eliminate duplicates Z: 85 67.316 2.259 0.950 0.577 0.952 0.476 CB 1.625 85 residues pruned to eliminate duplicates Z: 60 42.268 2.178 0.738 0.531 0.949 0.661 CB 1.486 60 residues pruned to eliminate duplicates Z: 41 29.633 2.152 0.880 0.503 0.850 0.575 CB 1.359 41 residues pruned to eliminate duplicates Z: 92 51.384 2.182 0.735 0.531 0.890 0.462 CB 1.551 92 residues pruned to eliminate duplicates Z: 14 20.940 2.058 0.981 0.700 1.000 0.615 CB 1.188 14 residues pruned to eliminate duplicates Z: 12 25.462 2.179 1.156 0.810 0.909 0.818 CB 1.372 12 residues pruned to eliminate duplicates Z: 34 32.831 2.171 0.979 0.554 0.879 0.545 CB 1.437 34 residues pruned to eliminate duplicates Z: 85 66.189 2.273 0.943 0.586 0.917 0.524 CB 1.644 85 residues pruned to eliminate duplicates Z: 53 45.777 2.230 0.869 0.590 0.904 0.596 CB 1.546 53 residues pruned to eliminate duplicates Z: 30 35.605 2.280 0.897 0.598 0.897 0.655 CB 1.553 30 residues pruned to eliminate duplicates Z: 34 36.910 2.210 0.988 0.565 0.909 0.606 CB 1.510 34 residues pruned to eliminate duplicates Z: 32 34.813 2.227 0.974 0.566 0.871 0.581 CB 1.531 32 residues pruned to eliminate duplicates Z: 109 74.815 2.292 0.932 0.569 0.963 0.546 CB 1.579 109 residues pruned to eliminate duplicates Z: 82 62.811 2.303 0.845 0.580 0.926 0.494 CB 1.643 82 residues pruned to eliminate duplicates Z: 69 57.194 2.280 0.920 0.548 0.926 0.618 CB 1.632 69 residues pruned to eliminate duplicates Z: 24 22.532 2.187 0.716 0.417 0.870 0.522 CB 1.570 24 residues pruned to eliminate duplicates Z: 77 48.358 2.206 0.776 0.504 0.908 0.553 CB 1.554 77 residues pruned to eliminate duplicates Z: 81 64.350 2.285 0.960 0.597 0.938 0.600 CB 1.562 81 residues pruned to eliminate duplicates Z: 88 57.037 2.258 0.832 0.488 0.954 0.632 CB 1.569 88 residues pruned to eliminate duplicates Z: 21 24.709 2.252 0.806 0.452 0.900 0.550 CB 1.585 21 residues pruned to eliminate duplicates Z: 81 59.268 2.254 0.861 0.590 0.913 0.637 CB 1.588 81 residues pruned to eliminate duplicates Z: 33 29.263 2.159 0.919 0.529 0.906 0.500 CB 1.339 33 residues pruned to eliminate duplicates Z: 34 34.317 2.196 0.707 0.564 0.939 0.636 CB 1.594 34 residues pruned to eliminate duplicates Z: 54 35.546 2.157 0.720 0.433 0.887 0.509 CB 1.590 54 residues pruned to eliminate duplicates Z: 31 38.805 2.255 1.031 0.613 0.933 0.633 CB 1.489 31 residues pruned to eliminate duplicates Z: 24 22.334 2.216 0.649 0.409 0.913 0.478 CB 1.535 24 residues pruned to eliminate duplicates Z: 32 34.907 2.230 0.858 0.509 0.968 0.645 CB 1.550 32 residues pruned to eliminate duplicates Z: 32 36.506 2.245 0.908 0.586 0.935 0.742 CB 1.507 32 residues pruned to eliminate duplicates Z: 45 45.820 2.261 0.934 0.558 0.955 0.591 CB 1.564 45 residues pruned to eliminate duplicates Z: 67 43.860 2.265 0.706 0.425 0.939 0.561 CB 1.607 67 residues pruned to eliminate duplicates Z: 102 59.680 2.256 0.774 0.500 0.911 0.594 CB 1.629 102 residues pruned to eliminate duplicates Z: 79 56.959 2.253 0.795 0.530 0.962 0.667 CB 1.610 79 residues pruned to eliminate duplicates Z: 114 74.959 2.278 0.874 0.600 0.947 0.575 CB 1.586 114 residues pruned to eliminate duplicates Z: 12 18.260 2.223 0.892 0.510 0.909 0.455 CA 1.425 12 residues pruned to eliminate duplicates Z: 32 36.211 2.225 0.807 0.529 0.935 0.645 CA 1.681 32 residues pruned to eliminate duplicates Z: 48 45.586 2.247 0.812 0.489 0.957 0.638 CB 1.724 48 residues pruned to eliminate duplicates Z: 27 27.011 2.083 0.746 0.495 0.923 0.577 CB 1.585 27 residues pruned to eliminate duplicates Z: 46 40.250 2.213 0.811 0.446 0.933 0.689 CA 1.695 46 residues pruned to eliminate duplicates Z: 27 28.691 2.143 0.940 0.520 0.885 0.615 CB 1.500 27 residues pruned to eliminate duplicates Z: 129 72.640 2.261 0.779 0.552 0.922 0.578 CB 1.646 129 residues pruned to eliminate duplicates Z: 30 33.262 2.127 0.888 0.512 0.966 0.586 CA 1.574 30 residues pruned to eliminate duplicates Z: 121 64.480 2.224 0.744 0.561 0.925 0.583 CB 1.546 121 residues pruned to eliminate duplicates Z: 175 80.879 2.236 0.857 0.500 0.908 0.546 CB 1.626 175 residues pruned to eliminate duplicates Z: 100 68.026 2.261 0.866 0.592 0.919 0.556 CB 1.614 100 residues pruned to eliminate duplicates Z: 49 42.027 2.211 0.830 0.476 0.917 0.625 CB 1.676 49 residues pruned to eliminate duplicates Z: 24 24.591 2.152 0.651 0.394 0.957 0.696 CB 1.688 24 residues pruned to eliminate duplicates Z: 28 35.519 2.232 0.901 0.533 0.926 0.778 CB 1.685 28 residues pruned to eliminate duplicates Z: 32 28.214 2.157 0.809 0.419 0.903 0.645 CB 1.565 34 residues pruned to eliminate duplicates Z: 7 5.952 1.649 0.780 0.381 1.000 0.500 CA 0.939 7 residues pruned to eliminate duplicates Z: 24 45.781 2.248 1.067 0.662 1.000 0.783 CA 1.768 24 residues pruned to eliminate duplicates Z: 31 31.672 2.169 0.914 0.416 0.900 0.467 CB 1.690 34 residues pruned to eliminate duplicates Z: 7 7.196 1.646 0.540 0.473 1.000 0.667 CA 1.191 7 residues pruned to eliminate duplicates Z: 38 32.389 2.113 0.883 0.441 0.892 0.568 CB 1.595 38 residues pruned to eliminate duplicates Z: 31 35.976 2.235 0.869 0.449 0.933 0.667 CB 1.775 31 residues pruned to eliminate duplicates Z: 48 45.082 2.218 0.961 0.472 0.894 0.681 CA 1.741 48 residues pruned to eliminate duplicates Z: 50 42.202 2.217 0.928 0.388 0.898 0.551 CA 1.769 50 residues pruned to eliminate duplicates Z: 31 23.725 2.136 0.758 0.334 0.867 0.567 CB 1.596 31 residues pruned to eliminate duplicates Z: 29 29.630 2.214 0.738 0.397 0.929 0.571 CA 1.747 29 residues pruned to eliminate duplicates Z: 22 18.677 2.154 0.599 0.311 0.857 0.667 CA 1.702 22 residues pruned to eliminate duplicates Z: 32 20.585 2.147 0.597 0.352 0.806 0.645 CB 1.570 32 residues pruned to eliminate duplicates Z: 30 29.229 2.212 0.755 0.418 0.897 0.655 CA 1.699 30 residues pruned to eliminate duplicates Z: 14 27.704 2.392 1.073 0.478 0.846 0.615 CA 1.872 14 residues pruned to eliminate duplicates Z: 17 21.894 2.231 1.014 0.372 0.812 0.500 CA 1.719 17 residues pruned to eliminate duplicates Z: 44 27.955 2.032 0.712 0.416 0.930 0.628 CB 1.438 38 residues pruned to eliminate duplicates Z: 6 6.011 1.994 0.829 0.287 0.800 0.400 CB 1.170 6 residues pruned to eliminate duplicates Z: 66 49.162 2.280 0.767 0.482 0.938 0.677 CB 1.643 66 residues pruned to eliminate duplicates Z: 31 32.699 2.236 0.726 0.456 0.933 0.667 CB 1.733 31 residues pruned to eliminate duplicates Z: 34 26.582 2.064 0.771 0.388 0.848 0.576 CB 1.681 34 residues pruned to eliminate duplicates Z: 121 77.721 2.277 0.888 0.536 0.950 0.567 CB 1.676 121 residues pruned to eliminate duplicates Z: 31 29.456 2.179 0.780 0.419 0.867 0.600 CB 1.741 31 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 12 B: 232 CC for partial structure against native data = 39.09 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.610, Connect. = 0.699 for dens.mod. cycle 1 = 0.302, Contrast = 0.696, Connect. = 0.727 for dens.mod. cycle 2 = 0.302, Contrast = 0.831, Connect. = 0.763 for dens.mod. cycle 3 = 0.302, Contrast = 0.845, Connect. = 0.765 for dens.mod. cycle 4 = 0.302, Contrast = 0.861, Connect. = 0.767 for dens.mod. cycle 5 = 0.302, Contrast = 0.866, Connect. = 0.769 for dens.mod. cycle 6 = 0.302, Contrast = 0.873, Connect. = 0.771 for dens.mod. cycle 7 = 0.302, Contrast = 0.875, Connect. = 0.772 for dens.mod. cycle 8 = 0.302, Contrast = 0.877, Connect. = 0.774 for dens.mod. cycle 9 = 0.302, Contrast = 0.877, Connect. = 0.775 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.41 - 3.48 - 3.03 - 2.74 - 2.54 - 2.39 - 2.27 - 2.16 - 2.08 - 2.01 0.738 0.790 0.757 0.732 0.751 0.746 0.703 0.646 0.583 0.566 0.866 0.907 0.905 0.884 0.902 0.891 0.841 0.770 0.698 0.672 N 2970 2963 2964 3047 2962 2925 2918 3227 2807 2834 Estimated mean FOM = 0.702 Pseudo-free CC = 71.94 % Best trace (cycle 1 with CC 41.96%) was saved as ./2owp-2.0-parrot-mrncs/2owp-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.9 - FFTs and peak-searches 7.3 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 671.5 - Tripeptide search 11080.4 - Chain tracing 0.0 - NCS analysis 15.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:23:25 Total time: 11779.39 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 197.35 Used memory is bytes: 5865248